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

C24H27ClN2O — CID 14554123

IUPAC1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C24H27ClN2O/c1-24(2,3)23(28)27-13-10-16(11-14-27)21-20-9-8-19(25)15-18(20)7-6-17-5-4-12-26-22(17)21/h4-5,8-9,12,15H,6-7,10-11,13-14H2,1-3H3
InChIKeyJMZSIRYUEMQBSO-UHFFFAOYSA-N
MW394.95 g/mol
LogP5.30
Rot. Bonds

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

1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 14554123) has the molecular formula C24H27ClN2O and a molecular weight of 394.95 g/mol. Its IUPAC name is 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID14554123
Molecular FormulaC24H27ClN2O
Molecular Weight394.95 g/mol
Exact Mass394.18
IUPAC Name1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C24H27ClN2O/c1-24(2,3)23(28)27-13-10-16(11-14-27)21-20-9-8-19(25)15-18(20)7-6-17-5-4-12-26-22(17)21/h4-5,8-9,12,15H,6-7,10-11,13-14H2,1-3H3
InChIKeyJMZSIRYUEMQBSO-UHFFFAOYSA-N
XLogP5.30
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.95
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 14554123) is 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is JMZSIRYUEMQBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O/c1-24(2,3)23(28)27-13-10-16(11-14-27)21-20-9-8-19(25)15-18(20)7-6-17-5-4-12-26-22(17)21/h4-5,8-9,12,15H,6-7,10-11,13-14H2,1-3H3.
What are the key properties of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 394.95 g/mol, XLogP of 5.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 14554123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).