4-[2-[(2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C34H46BrClN6O3 — CID 10484888

About 4-[2-[(2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

4-[2-[(2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 10484888) has the molecular formula C34H46BrClN6O3 and a molecular weight of 702.14 g/mol. Its IUPAC name is 4-[2-[(2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• PubChem CID: 10484888
• Molecular Formula: C34H46BrClN6O3
• Molecular Weight: 702.14 g/mol
• Exact Mass: 700.25
• IUPAC Name: 4-[2-[(2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• SMILES: COCC[C@@H]1CN(C2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CCN1C(=O)CC1CCN(C(N)=O)CC1
• InChI: InChI=1S/C34H46BrClN6O3/c1-45-17-10-29-22-41(15-16-42(29)31(43)18-23-6-11-40(12-7-23)34(37)44)28-8-13-39(14-9-28)33-30-5-4-27(36)20-24(30)2-3-25-19-26(35)21-38-32(25)33/h4-5,19-21,23,28-29,33H,2-3,6-18,22H2,1H3,(H2,37,44)/t29-,33?/m1/s1
• InChIKey: FBSRTVGXVRFEJJ-IIGOATNISA-N
• XLogP: 4.88
• TPSA: 95.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.14
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The IUPAC name of 4-[2-[(2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 10484888) is 4-[2-[(2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[2-[(2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[2-[(2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is COCC[C@@H]1CN(C2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CCN1C(=O)CC1CCN(C(N)=O)CC1.

What is the InChIKey of 4-[2-[(2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The InChIKey is FBSRTVGXVRFEJJ-IIGOATNISA-N. The full InChI is InChI=1S/C34H46BrClN6O3/c1-45-17-10-29-22-41(15-16-42(29)31(43)18-23-6-11-40(12-7-23)34(37)44)28-8-13-39(14-9-28)33-30-5-4-27(36)20-24(30)2-3-25-19-26(35)21-38-32(25)33/h4-5,19-21,23,28-29,33H,2-3,6-18,22H2,1H3,(H2,37,44)/t29-,33?/m1/s1.

What are the key properties of 4-[2-[(2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

4-[2-[(2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 702.14 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 10484888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).