(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

C33H42ClN7O3 — CID 59880706

About (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

(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 (PubChem CID 59880706) has the molecular formula C33H42ClN7O3 and a molecular weight of 620.20 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 59880706
• Molecular Formula: C33H42ClN7O3
• Molecular Weight: 620.20 g/mol
• Exact Mass: 619.30
• IUPAC Name: (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
• SMILES: Cc1cn(CC2(O)CCCN(C(=O)[C@H]3CN([C@@H]4c5ccc(Cl)cc5CCc5cccnc54)CCN3C(=O)NC(C)C)C2)cn1
• InChI: InChI=1S/C33H42ClN7O3/c1-22(2)37-32(43)41-15-14-39(30-27-10-9-26(34)16-25(27)8-7-24-6-4-12-35-29(24)30)18-28(41)31(42)40-13-5-11-33(44,20-40)19-38-17-23(3)36-21-38/h4,6,9-10,12,16-17,21-22,28,30,44H,5,7-8,11,13-15,18-20H2,1-3H3,(H,37,43)/t28-,30-,33?/m1/s1
• InChIKey: VZLYCEAKHDGWDG-PCGYVIRFSA-N
• XLogP: 3.59
• TPSA: 106.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.20
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cn(CC2(O)CCCN(C(=O)[C@H]3CN([C@@H]4c5ccc(Cl)cc5CCc5cccnc54)CCN3C(=O)NC(C)C)C2)cn1.

What is the InChIKey of (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?

The InChIKey is VZLYCEAKHDGWDG-PCGYVIRFSA-N. The full InChI is InChI=1S/C33H42ClN7O3/c1-22(2)37-32(43)41-15-14-39(30-27-10-9-26(34)16-25(27)8-7-24-6-4-12-35-29(24)30)18-28(41)31(42)40-13-5-11-33(44,20-40)19-38-17-23(3)36-21-38/h4,6,9-10,12,16-17,21-22,28,30,44H,5,7-8,11,13-15,18-20H2,1-3H3,(H,37,43)/t28-,30-,33?/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 620.20 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 59880706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).