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

C27H31BrClN3O — CID 18715414

IUPAC1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone
SMILESCN1CCCC(CC(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)C1
InChIInChI=1S/C27H31BrClN3O/c1-31-10-2-3-18(17-31)13-25(33)32-11-8-19(9-12-32)26-24-7-6-23(29)15-20(24)4-5-21-14-22(28)16-30-27(21)26/h6-7,14-16,18H,2-5,8-13,17H2,1H3
InChIKeyCYGVZNJHPMMMRD-UHFFFAOYSA-N
MW528.92 g/mol
LogP5.75
Rot. Bonds2

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-ylidene)piperidin-1-yl]-2-(1-methylpiperidin-3-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-ylidene)piperidin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone (PubChem CID 18715414) has the molecular formula C27H31BrClN3O and a molecular weight of 528.92 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-ylidene)piperidin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone
PubChem CID18715414
Molecular FormulaC27H31BrClN3O
Molecular Weight528.92 g/mol
Exact Mass527.13
IUPAC Name1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone
SMILESCN1CCCC(CC(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)C1
InChIInChI=1S/C27H31BrClN3O/c1-31-10-2-3-18(17-31)13-25(33)32-11-8-19(9-12-32)26-24-7-6-23(29)15-20(24)4-5-21-14-22(28)16-30-27(21)26/h6-7,14-16,18H,2-5,8-13,17H2,1H3
InChIKeyCYGVZNJHPMMMRD-UHFFFAOYSA-N
XLogP5.75
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.92
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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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-ylidene)piperidin-1-yl]-2-(1-methylpiperidin-3-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-ylidene)piperidin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone (CID 18715414) 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-ylidene)piperidin-1-yl]-2-(1-methylpiperidin-3-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-ylidene)piperidin-1-yl]-2-(1-methylpiperidin-3-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-ylidene)piperidin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone is CN1CCCC(CC(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)C1.
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-ylidene)piperidin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone?
The InChIKey is CYGVZNJHPMMMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrClN3O/c1-31-10-2-3-18(17-31)13-25(33)32-11-8-19(9-12-32)26-24-7-6-23(29)15-20(24)4-5-21-14-22(28)16-30-27(21)26/h6-7,14-16,18H,2-5,8-13,17H2,1H3.
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-ylidene)piperidin-1-yl]-2-(1-methylpiperidin-3-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-ylidene)piperidin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone has a molecular weight of 528.92 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 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-ylidene)piperidin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone is sourced from PubChem (CID 18715414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).