4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C26H28Br2ClN5O2 — CID 54462826

About 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 54462826) has the molecular formula C26H28Br2ClN5O2 and a molecular weight of 637.80 g/mol. Its IUPAC name is 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• PubChem CID: 54462826
• Molecular Formula: C26H28Br2ClN5O2
• Molecular Weight: 637.80 g/mol
• Exact Mass: 635.03
• IUPAC Name: 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• SMILES: NC(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)c(Br)c4C=Cc4cc(Br)cnc43)CC2)CC1
• InChI: InChI=1S/C26H28Br2ClN5O2/c27-18-14-17-1-2-19-20(3-4-21(29)23(19)28)25(24(17)31-15-18)33-11-9-32(10-12-33)22(35)13-16-5-7-34(8-6-16)26(30)36/h1-4,14-16,25H,5-13H2,(H2,30,36)
• InChIKey: XCUAVJSZPGKQRI-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 82.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.80
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The IUPAC name of 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 54462826) is 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is NC(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)c(Br)c4C=Cc4cc(Br)cnc43)CC2)CC1.

What is the InChIKey of 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The InChIKey is XCUAVJSZPGKQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Br2ClN5O2/c27-18-14-17-1-2-19-20(3-4-21(29)23(19)28)25(24(17)31-15-18)33-11-9-32(10-12-33)22(35)13-16-5-7-34(8-6-16)26(30)36/h1-4,14-16,25H,5-13H2,(H2,30,36).

What are the key properties of 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 637.80 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 54462826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).