1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1,2-dihydropyridin-4-yl)ethanone

C26H27BrClN3O — CID 163962174

About 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1,2-dihydropyridin-4-yl)ethanone

1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1,2-dihydropyridin-4-yl)ethanone (PubChem CID 163962174) has the molecular formula C26H27BrClN3O and a molecular weight of 512.88 g/mol. Its IUPAC name is 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1,2-dihydropyridin-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1,2-dihydropyridin-4-yl)ethanone
• PubChem CID: 163962174
• Molecular Formula: C26H27BrClN3O
• Molecular Weight: 512.88 g/mol
• Exact Mass: 511.10
• IUPAC Name: 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1,2-dihydropyridin-4-yl)ethanone
• SMILES: O=C(CC1=CCNC=C1)N1CCC(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
• InChI: InChI=1S/C26H27BrClN3O/c27-21-14-20-2-1-19-15-22(28)3-4-23(19)25(26(20)30-16-21)18-7-11-31(12-8-18)24(32)13-17-5-9-29-10-6-17/h3-6,9,14-16,18,25,29H,1-2,7-8,10-13H2
• InChIKey: SIMFAJANECJNKY-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.88
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1,2-dihydropyridin-4-yl)ethanone?

The IUPAC name of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1,2-dihydropyridin-4-yl)ethanone (CID 163962174) is 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1,2-dihydropyridin-4-yl)ethanone.

What is the SMILES notation for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1,2-dihydropyridin-4-yl)ethanone?

The canonical SMILES for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1,2-dihydropyridin-4-yl)ethanone is O=C(CC1=CCNC=C1)N1CCC(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1.

What is the InChIKey of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1,2-dihydropyridin-4-yl)ethanone?

The InChIKey is SIMFAJANECJNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrClN3O/c27-21-14-20-2-1-19-15-22(28)3-4-23(19)25(26(20)30-16-21)18-7-11-31(12-8-18)24(32)13-17-5-9-29-10-6-17/h3-6,9,14-16,18,25,29H,1-2,7-8,10-13H2.

What are the key properties of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1,2-dihydropyridin-4-yl)ethanone?

1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1,2-dihydropyridin-4-yl)ethanone has a molecular weight of 512.88 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1,2-dihydropyridin-4-yl)ethanone is sourced from PubChem (CID 163962174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).