(2R)-N-benzyl-4-(15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methyl-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide

C34H39ClN6O — CID 59884926

About (2R)-N-benzyl-4-(15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methyl-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide

(2R)-N-benzyl-4-(15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methyl-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide (PubChem CID 59884926) has the molecular formula C34H39ClN6O and a molecular weight of 583.18 g/mol. Its IUPAC name is (2R)-N-benzyl-4-(15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methyl-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-benzyl-4-(15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methyl-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide
• PubChem CID: 59884926
• Molecular Formula: C34H39ClN6O
• Molecular Weight: 583.18 g/mol
• Exact Mass: 582.29
• IUPAC Name: (2R)-N-benzyl-4-(15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methyl-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide
• SMILES: Cc1cn(CCCN(Cc2ccccc2)C(=O)[C@H]2CN(C3c4ncccc4CCc4cccc(Cl)c43)CCN2C)cn1
• InChI: InChI=1S/C34H39ClN6O/c1-25-21-39(24-37-25)17-8-18-41(22-26-9-4-3-5-10-26)34(42)30-23-40(20-19-38(30)2)33-31-27(11-6-13-29(31)35)14-15-28-12-7-16-36-32(28)33/h3-7,9-13,16,21,24,30,33H,8,14-15,17-20,22-23H2,1-2H3/t30-,33?/m1/s1
• InChIKey: AXEJIFOTFLERNT-UEACTRMWSA-N
• XLogP: 5.16
• TPSA: 57.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.18
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-4-(15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methyl-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide?

The IUPAC name of (2R)-N-benzyl-4-(15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methyl-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide (CID 59884926) is (2R)-N-benzyl-4-(15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methyl-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide.

What is the SMILES notation for (2R)-N-benzyl-4-(15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methyl-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide?

The canonical SMILES for (2R)-N-benzyl-4-(15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methyl-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide is Cc1cn(CCCN(Cc2ccccc2)C(=O)[C@H]2CN(C3c4ncccc4CCc4cccc(Cl)c43)CCN2C)cn1.

What is the InChIKey of (2R)-N-benzyl-4-(15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methyl-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide?

The InChIKey is AXEJIFOTFLERNT-UEACTRMWSA-N. The full InChI is InChI=1S/C34H39ClN6O/c1-25-21-39(24-37-25)17-8-18-41(22-26-9-4-3-5-10-26)34(42)30-23-40(20-19-38(30)2)33-31-27(11-6-13-29(31)35)14-15-28-12-7-16-36-32(28)33/h3-7,9-13,16,21,24,30,33H,8,14-15,17-20,22-23H2,1-2H3/t30-,33?/m1/s1.

What are the key properties of (2R)-N-benzyl-4-(15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methyl-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide?

(2R)-N-benzyl-4-(15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methyl-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide has a molecular weight of 583.18 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-benzyl-4-(15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methyl-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide is sourced from PubChem (CID 59884926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).