4-[2-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-tert-butylcyclohexane-1-carboxamide

C31H40BrClN4O2 — CID 10699044

About 4-[2-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-tert-butylcyclohexane-1-carboxamide

4-[2-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-tert-butylcyclohexane-1-carboxamide (PubChem CID 10699044) has the molecular formula C31H40BrClN4O2 and a molecular weight of 616.04 g/mol. Its IUPAC name is 4-[2-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-tert-butylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-tert-butylcyclohexane-1-carboxamide
• PubChem CID: 10699044
• Molecular Formula: C31H40BrClN4O2
• Molecular Weight: 616.04 g/mol
• Exact Mass: 614.20
• IUPAC Name: 4-[2-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-tert-butylcyclohexane-1-carboxamide
• SMILES: CC(C)(C)NC(=O)C1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1
• InChI: InChI=1S/C31H40BrClN4O2/c1-31(2,3)35-30(39)21-6-4-20(5-7-21)16-27(38)36-12-14-37(15-13-36)29-26-11-10-25(33)18-22(26)8-9-23-17-24(32)19-34-28(23)29/h10-11,17-21,29H,4-9,12-16H2,1-3H3,(H,35,39)
• InChIKey: LXVOFSNDDQUYES-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.04
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[2-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-tert-butylcyclohexane-1-carboxamide (CID 10699044) is 4-[2-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-tert-butylcyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[2-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-tert-butylcyclohexane-1-carboxamide is CC(C)(C)NC(=O)C1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1.

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

The InChIKey is LXVOFSNDDQUYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40BrClN4O2/c1-31(2,3)35-30(39)21-6-4-20(5-7-21)16-27(38)36-12-14-37(15-13-36)29-26-11-10-25(33)18-22(26)8-9-23-17-24(32)19-34-28(23)29/h10-11,17-21,29H,4-9,12-16H2,1-3H3,(H,35,39).

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

4-[2-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-tert-butylcyclohexane-1-carboxamide has a molecular weight of 616.04 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-tert-butylcyclohexane-1-carboxamide is sourced from PubChem (CID 10699044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).