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

C22H24N2O — CID 14885631

IUPAC1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(=C2c3ccc(C)cc3CCc3cccnc32)CC1
InChIInChI=1S/C22H24N2O/c1-15-5-8-20-19(14-15)7-6-18-4-3-11-23-22(18)21(20)17-9-12-24(13-10-17)16(2)25/h3-5,8,11,14H,6-7,9-10,12-13H2,1-2H3
InChIKeyXDWZAQMJKQSQIJ-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.93
Rot. Bonds

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

1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone (PubChem CID 14885631) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
PubChem CID14885631
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(=C2c3ccc(C)cc3CCc3cccnc32)CC1
InChIInChI=1S/C22H24N2O/c1-15-5-8-20-19(14-15)7-6-18-4-3-11-23-22(18)21(20)17-9-12-24(13-10-17)16(2)25/h3-5,8,11,14H,6-7,9-10,12-13H2,1-2H3
InChIKeyXDWZAQMJKQSQIJ-UHFFFAOYSA-N
XLogP3.93
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone (CID 14885631) is 1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone is CC(=O)N1CCC(=C2c3ccc(C)cc3CCc3cccnc32)CC1.
What is the InChIKey of 1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The InChIKey is XDWZAQMJKQSQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O/c1-15-5-8-20-19(14-15)7-6-18-4-3-11-23-22(18)21(20)17-9-12-24(13-10-17)16(2)25/h3-5,8,11,14H,6-7,9-10,12-13H2,1-2H3.
What are the key properties of 1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone has a molecular weight of 332.45 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone is sourced from PubChem (CID 14885631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).