(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide

C30H31ClN6O — CID 11627852

IUPAC(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide
SMILESCc1cn(Cc2cccc(NC(=O)[C@H]3CN([C@H]4c5ccc(Cl)cc5CCc5cccnc54)CCN3)c2)cn1
InChIInChI=1S/C30H31ClN6O/c1-20-16-36(19-34-20)17-21-4-2-6-25(14-21)35-30(38)27-18-37(13-12-32-27)29-26-10-9-24(31)15-23(26)8-7-22-5-3-11-33-28(22)29/h2-6,9-11,14-16,19,27,29,32H,7-8,12-13,17-18H2,1H3,(H,35,38)/t27-,29+/m1/s1
InChIKeyXCOYCKCMPUWEEG-PXJZQJOASA-N
MW527.07 g/mol
LogP4.39
Rot. Bonds5

About (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide

(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide (PubChem CID 11627852) has the molecular formula C30H31ClN6O and a molecular weight of 527.07 g/mol. Its IUPAC name is (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide
PubChem CID11627852
Molecular FormulaC30H31ClN6O
Molecular Weight527.07 g/mol
Exact Mass526.22
IUPAC Name(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide
SMILESCc1cn(Cc2cccc(NC(=O)[C@H]3CN([C@H]4c5ccc(Cl)cc5CCc5cccnc54)CCN3)c2)cn1
InChIInChI=1S/C30H31ClN6O/c1-20-16-36(19-34-20)17-21-4-2-6-25(14-21)35-30(38)27-18-37(13-12-32-27)29-26-10-9-24(31)15-23(26)8-7-22-5-3-11-33-28(22)29/h2-6,9-11,14-16,19,27,29,32H,7-8,12-13,17-18H2,1H3,(H,35,38)/t27-,29+/m1/s1
InChIKeyXCOYCKCMPUWEEG-PXJZQJOASA-N
XLogP4.39
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.07
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]-1-methylsulfonylpiperazine-2-carboxamide;4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide
CID 159557596
1-[(2R)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]ethanone
CID 59880888
[(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[3-hydroxy-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 59880791
tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(imidazol-1-ylmethyl)phenyl]piperazine-2-carboxamide
CID 161091473
tert-butyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;2,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 158234414
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-phenylpiperazine-1-carboxamide
CID 10646414
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-4-ylpiperazine-1-carboxamide
CID 10550770
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]ethanone
CID 18713261
(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[3-hydroxy-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 59880706
(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[(4-fluorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)piperazine-2-carboxamide
CID 59884905
(2R)-2-N-benzyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-N-cyclohexyl-2-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-1,2-dicarboxamide
CID 10462340
propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
CID 142002563

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide?
The IUPAC name of (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide (CID 11627852) is (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide?
The canonical SMILES for (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide is Cc1cn(Cc2cccc(NC(=O)[C@H]3CN([C@H]4c5ccc(Cl)cc5CCc5cccnc54)CCN3)c2)cn1.
What is the InChIKey of (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide?
The InChIKey is XCOYCKCMPUWEEG-PXJZQJOASA-N. The full InChI is InChI=1S/C30H31ClN6O/c1-20-16-36(19-34-20)17-21-4-2-6-25(14-21)35-30(38)27-18-37(13-12-32-27)29-26-10-9-24(31)15-23(26)8-7-22-5-3-11-33-28(22)29/h2-6,9-11,14-16,19,27,29,32H,7-8,12-13,17-18H2,1H3,(H,35,38)/t27-,29+/m1/s1.
What are the key properties of (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide?
(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide has a molecular weight of 527.07 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 11627852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).