C1CC2C(=O)NC3=C(N2C1)N=CC(=C3)CN4CCN(CC4)C5=CC=C(C=C5)C(=O)O
الاسم: 4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzoic acid
SMILES: C1CC2C(=O)NC3=C(N2C1)N=CC(=C3)CN4CCN(CC4)C5=CC=C(C=C5)C(=O)O

Molecular Processing

Molecular formula
C22H25N5O3
Molecular weight
407.47
Exact mass
407.1957
XLogP
2.02
TPSA
89.01
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
30
Rings
5
Aromatic rings
2
Saturated rings
2
Aliphatic rings
3
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.409
Molar refractivity
114.13

Supplementary Information

InChIKey: ZLGLBIIZJMUCHB-IBGZPJMESA-N
مرادفات
SCHEMBL709498ZLGLBIIZJMUCHB-IBGZPJMESA-N(S)-4-(4-((6-oxo-5,6,6a,7,8,9-hexahydropyrido[3,2-e]pyrrolo[1,2-a]pyrazin-3-yl)methyl)piperazin-1-yl)benzoic acid
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