4-[2-[4-(6,15-dibromo-13-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C27H32Br2N4O3 — CID 142022359

About 4-[2-[4-(6,15-dibromo-13-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

4-[2-[4-(6,15-dibromo-13-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 142022359) has the molecular formula C27H32Br2N4O3 and a molecular weight of 620.39 g/mol. Its IUPAC name is 4-[2-[4-(6,15-dibromo-13-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-(6,15-dibromo-13-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• PubChem CID: 142022359
• Molecular Formula: C27H32Br2N4O3
• Molecular Weight: 620.39 g/mol
• Exact Mass: 618.08
• IUPAC Name: 4-[2-[4-(6,15-dibromo-13-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• SMILES: NC(=O)N1CCC(CC(=O)N2CCC(C3c4ncc(Br)cc4CCc4cc(O)cc(Br)c43)CC2)CC1
• InChI: InChI=1S/C27H32Br2N4O3/c28-20-12-19-2-1-18-13-21(34)14-22(29)24(18)25(26(19)31-15-20)17-5-9-32(10-6-17)23(35)11-16-3-7-33(8-4-16)27(30)36/h12-17,25,34H,1-11H2,(H2,30,36)
• InChIKey: VPWIYHHNJGKSTP-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 99.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.39
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(6,15-dibromo-13-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The IUPAC name of 4-[2-[4-(6,15-dibromo-13-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 142022359) is 4-[2-[4-(6,15-dibromo-13-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[2-[4-(6,15-dibromo-13-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[2-[4-(6,15-dibromo-13-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is NC(=O)N1CCC(CC(=O)N2CCC(C3c4ncc(Br)cc4CCc4cc(O)cc(Br)c43)CC2)CC1.

What is the InChIKey of 4-[2-[4-(6,15-dibromo-13-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The InChIKey is VPWIYHHNJGKSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Br2N4O3/c28-20-12-19-2-1-18-13-21(34)14-22(29)24(18)25(26(19)31-15-20)17-5-9-32(10-6-17)23(35)11-16-3-7-33(8-4-16)27(30)36/h12-17,25,34H,1-11H2,(H2,30,36).

What are the key properties of 4-[2-[4-(6,15-dibromo-13-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

4-[2-[4-(6,15-dibromo-13-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 620.39 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(6,15-dibromo-13-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 142022359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).