1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone

C21H22N2O — CID 524022

IUPAC1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIInChI=1S/C21H22N2O/c1-15(24)23-13-10-17(11-14-23)20-19-7-3-2-5-16(19)8-9-18-6-4-12-22-21(18)20/h2-7,12H,8-11,13-14H2,1H3
InChIKeyDUBAGCAHNNYUJQ-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.62
Rot. Bonds

About 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone

1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone (PubChem CID 524022) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone
PubChem CID524022
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIInChI=1S/C21H22N2O/c1-15(24)23-13-10-17(11-14-23)20-19-7-3-2-5-16(19)8-9-18-6-4-12-22-21(18)20/h2-7,12H,8-11,13-14H2,1H3
InChIKeyDUBAGCAHNNYUJQ-UHFFFAOYSA-N
XLogP3.62
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone with MolForge

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Related Compounds

Loratadine
CID 3957
(+-)-Dimethindene
CID 21855
Pheniramine
CID 4761
Azatadine
CID 19861
Azatadine Maleate
CID 5281066
Sch 37370
CID 60680
Tagorizine
CID 6436051
Sch 40338
CID 9950564
Anabasamine
CID 161313
1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-
CID 14554138
Dimetindene, (R)-
CID 12963076
(+)-Dimethindene
CID 6604866

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone (CID 524022) is 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone is CC(=O)N1CCC(=C2c3ccccc3CCc3cccnc32)CC1.
What is the InChIKey of 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The InChIKey is DUBAGCAHNNYUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-15(24)23-13-10-17(11-14-23)20-19-7-3-2-5-16(19)8-9-18-6-4-12-22-21(18)20/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone?
1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone has a molecular weight of 318.42 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone is sourced from PubChem (CID 524022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).