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-[4-(2-methylphenyl)piperazin-1-yl]ethanone

C32H34BrClN4O — CID 18715341

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-[4-(2-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1N1CCN(CC(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1
InChIInChI=1S/C32H34BrClN4O/c1-22-4-2-3-5-29(22)37-16-14-36(15-17-37)21-30(39)38-12-10-23(11-13-38)31-28-9-8-27(34)19-24(28)6-7-25-18-26(33)20-35-32(25)31/h2-5,8-9,18-20H,6-7,10-17,21H2,1H3
InChIKeyKRMAJAJVYOHTIJ-UHFFFAOYSA-N
MW606.01 g/mol
LogP6.15
Rot. Bonds3

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-[4-(2-methylphenyl)piperazin-1-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-[4-(2-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 18715341) has the molecular formula C32H34BrClN4O and a molecular weight of 606.01 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-[4-(2-methylphenyl)piperazin-1-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-[4-(2-methylphenyl)piperazin-1-yl]ethanone
PubChem CID18715341
Molecular FormulaC32H34BrClN4O
Molecular Weight606.01 g/mol
Exact Mass604.16
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-[4-(2-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1N1CCN(CC(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1
InChIInChI=1S/C32H34BrClN4O/c1-22-4-2-3-5-29(22)37-16-14-36(15-17-37)21-30(39)38-12-10-23(11-13-38)31-28-9-8-27(34)19-24(28)6-7-25-18-26(33)20-35-32(25)31/h2-5,8-9,18-20H,6-7,10-17,21H2,1H3
InChIKeyKRMAJAJVYOHTIJ-UHFFFAOYSA-N
XLogP6.15
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.01
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(2-methylphenyl)piperazin-1-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-[4-(2-methylphenyl)piperazin-1-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-[4-(2-methylphenyl)piperazin-1-yl]ethanone (CID 18715341) 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-[4-(2-methylphenyl)piperazin-1-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-[4-(2-methylphenyl)piperazin-1-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-[4-(2-methylphenyl)piperazin-1-yl]ethanone is Cc1ccccc1N1CCN(CC(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)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-ylidene)piperidin-1-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is KRMAJAJVYOHTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrClN4O/c1-22-4-2-3-5-29(22)37-16-14-36(15-17-37)21-30(39)38-12-10-23(11-13-38)31-28-9-8-27(34)19-24(28)6-7-25-18-26(33)20-35-32(25)31/h2-5,8-9,18-20H,6-7,10-17,21H2,1H3.
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-[4-(2-methylphenyl)piperazin-1-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-[4-(2-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 606.01 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-[4-(2-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 18715341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).