(2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-N-cyclohexyl-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide

C36H46ClN7O2 — CID 10211578

About (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-N-cyclohexyl-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide

(2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-N-cyclohexyl-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide (PubChem CID 10211578) has the molecular formula C36H46ClN7O2 and a molecular weight of 644.26 g/mol. Its IUPAC name is (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-N-cyclohexyl-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-N-cyclohexyl-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide
• PubChem CID: 10211578
• Molecular Formula: C36H46ClN7O2
• Molecular Weight: 644.26 g/mol
• Exact Mass: 643.34
• IUPAC Name: (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-N-cyclohexyl-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide
• SMILES: Cc1cn(C[C@H]2CCCN(C(=O)[C@H]3CN(C4c5ccccc5CCc5cc(Cl)cnc54)CCN3C(=O)NC3CCCCC3)C2)cn1
• InChI: InChI=1S/C36H46ClN7O2/c1-25-20-41(24-39-25)21-26-8-7-15-43(22-26)35(45)32-23-42(16-17-44(32)36(46)40-30-10-3-2-4-11-30)34-31-12-6-5-9-27(31)13-14-28-18-29(37)19-38-33(28)34/h5-6,9,12,18-20,24,26,30,32,34H,2-4,7-8,10-11,13-17,21-23H2,1H3,(H,40,46)/t26-,32-,34?/m1/s1
• InChIKey: QRGNZXUOISVBDT-RLVUOHHYSA-N
• XLogP: 5.40
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.26
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-N-cyclohexyl-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide?

The IUPAC name of (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-N-cyclohexyl-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide (CID 10211578) is (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-N-cyclohexyl-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide.

What is the SMILES notation for (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-N-cyclohexyl-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide?

The canonical SMILES for (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-N-cyclohexyl-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide is Cc1cn(C[C@H]2CCCN(C(=O)[C@H]3CN(C4c5ccccc5CCc5cc(Cl)cnc54)CCN3C(=O)NC3CCCCC3)C2)cn1.

What is the InChIKey of (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-N-cyclohexyl-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide?

The InChIKey is QRGNZXUOISVBDT-RLVUOHHYSA-N. The full InChI is InChI=1S/C36H46ClN7O2/c1-25-20-41(24-39-25)21-26-8-7-15-43(22-26)35(45)32-23-42(16-17-44(32)36(46)40-30-10-3-2-4-11-30)34-31-12-6-5-9-27(31)13-14-28-18-29(37)19-38-33(28)34/h5-6,9,12,18-20,24,26,30,32,34H,2-4,7-8,10-11,13-17,21-23H2,1H3,(H,40,46)/t26-,32-,34?/m1/s1.

What are the key properties of (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-N-cyclohexyl-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide?

(2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-N-cyclohexyl-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide has a molecular weight of 644.26 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-N-cyclohexyl-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 10211578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).