1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-ethyl-5-(methylamino)pentan-1-one

C27H32Br2ClN3O — CID 18741098

About 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-ethyl-5-(methylamino)pentan-1-one

1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-ethyl-5-(methylamino)pentan-1-one (PubChem CID 18741098) has the molecular formula C27H32Br2ClN3O and a molecular weight of 609.83 g/mol. Its IUPAC name is 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-ethyl-5-(methylamino)pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-ethyl-5-(methylamino)pentan-1-one
• PubChem CID: 18741098
• Molecular Formula: C27H32Br2ClN3O
• Molecular Weight: 609.83 g/mol
• Exact Mass: 607.06
• IUPAC Name: 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-ethyl-5-(methylamino)pentan-1-one
• SMILES: CCC(CCNC)CC(=O)N1CCC(=C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
• InChI: InChI=1S/C27H32Br2ClN3O/c1-3-17(6-9-31-2)12-24(34)33-10-7-18(8-11-33)26-25-19(14-22(30)15-23(25)29)4-5-20-13-21(28)16-32-27(20)26/h13-17,31H,3-12H2,1-2H3
• InChIKey: FAZXFQSTVVUABJ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.83
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-ethyl-5-(methylamino)pentan-1-one?

The IUPAC name of 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-ethyl-5-(methylamino)pentan-1-one (CID 18741098) is 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-ethyl-5-(methylamino)pentan-1-one.

What is the SMILES notation for 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-ethyl-5-(methylamino)pentan-1-one?

The canonical SMILES for 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-ethyl-5-(methylamino)pentan-1-one is CCC(CCNC)CC(=O)N1CCC(=C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.

What is the InChIKey of 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-ethyl-5-(methylamino)pentan-1-one?

The InChIKey is FAZXFQSTVVUABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Br2ClN3O/c1-3-17(6-9-31-2)12-24(34)33-10-7-18(8-11-33)26-25-19(14-22(30)15-23(25)29)4-5-20-13-21(28)16-32-27(20)26/h13-17,31H,3-12H2,1-2H3.

What are the key properties of 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-ethyl-5-(methylamino)pentan-1-one?

1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-ethyl-5-(methylamino)pentan-1-one has a molecular weight of 609.83 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-ethyl-5-(methylamino)pentan-1-one is sourced from PubChem (CID 18741098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).