4-[[(3,7-dimethyl-6-azatricyclo[6.5.0.02,5]trideca-1(8),6,10-trien-9-ylidene)amino]methyl]cyclohex-3-en-1-one

C21H26N2O — CID 91404917

IUPAC4-[[(3,7-dimethyl-6-azatricyclo[6.5.0.02,5]trideca-1(8),6,10-trien-9-ylidene)amino]methyl]cyclohex-3-en-1-one
SMILESCC1=NC2CC(C)C2C2=C1/C(=N/CC1=CCC(=O)CC1)C=CCC2
InChIInChI=1S/C21H26N2O/c1-13-11-19-20(13)17-5-3-4-6-18(21(17)14(2)23-19)22-12-15-7-9-16(24)10-8-15/h4,6-7,13,19-20H,3,5,8-12H2,1-2H3/b22-18+
InChIKeyKCVSWPHPGINGKK-RELWKKBWSA-N
MW322.45 g/mol
LogP4.25
Rot. Bonds2

About 4-[[(3,7-dimethyl-6-azatricyclo[6.5.0.02,5]trideca-1(8),6,10-trien-9-ylidene)amino]methyl]cyclohex-3-en-1-one

4-[[(3,7-dimethyl-6-azatricyclo[6.5.0.02,5]trideca-1(8),6,10-trien-9-ylidene)amino]methyl]cyclohex-3-en-1-one (PubChem CID 91404917) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-[[(3,7-dimethyl-6-azatricyclo[6.5.0.02,5]trideca-1(8),6,10-trien-9-ylidene)amino]methyl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[[(3,7-dimethyl-6-azatricyclo[6.5.0.02,5]trideca-1(8),6,10-trien-9-ylidene)amino]methyl]cyclohex-3-en-1-one
PubChem CID91404917
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name4-[[(3,7-dimethyl-6-azatricyclo[6.5.0.02,5]trideca-1(8),6,10-trien-9-ylidene)amino]methyl]cyclohex-3-en-1-one
SMILESCC1=NC2CC(C)C2C2=C1/C(=N/CC1=CCC(=O)CC1)C=CCC2
InChIInChI=1S/C21H26N2O/c1-13-11-19-20(13)17-5-3-4-6-18(21(17)14(2)23-19)22-12-15-7-9-16(24)10-8-15/h4,6-7,13,19-20H,3,5,8-12H2,1-2H3/b22-18+
InChIKeyKCVSWPHPGINGKK-RELWKKBWSA-N
XLogP4.25
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3,7-dimethyl-6-azatricyclo[6.5.0.02,5]trideca-1(8),6,10-trien-9-ylidene)amino]methyl]cyclohex-3-en-1-one?
The IUPAC name of 4-[[(3,7-dimethyl-6-azatricyclo[6.5.0.02,5]trideca-1(8),6,10-trien-9-ylidene)amino]methyl]cyclohex-3-en-1-one (CID 91404917) is 4-[[(3,7-dimethyl-6-azatricyclo[6.5.0.02,5]trideca-1(8),6,10-trien-9-ylidene)amino]methyl]cyclohex-3-en-1-one.
What is the SMILES notation for 4-[[(3,7-dimethyl-6-azatricyclo[6.5.0.02,5]trideca-1(8),6,10-trien-9-ylidene)amino]methyl]cyclohex-3-en-1-one?
The canonical SMILES for 4-[[(3,7-dimethyl-6-azatricyclo[6.5.0.02,5]trideca-1(8),6,10-trien-9-ylidene)amino]methyl]cyclohex-3-en-1-one is CC1=NC2CC(C)C2C2=C1/C(=N/CC1=CCC(=O)CC1)C=CCC2.
What is the InChIKey of 4-[[(3,7-dimethyl-6-azatricyclo[6.5.0.02,5]trideca-1(8),6,10-trien-9-ylidene)amino]methyl]cyclohex-3-en-1-one?
The InChIKey is KCVSWPHPGINGKK-RELWKKBWSA-N. The full InChI is InChI=1S/C21H26N2O/c1-13-11-19-20(13)17-5-3-4-6-18(21(17)14(2)23-19)22-12-15-7-9-16(24)10-8-15/h4,6-7,13,19-20H,3,5,8-12H2,1-2H3/b22-18+.
What are the key properties of 4-[[(3,7-dimethyl-6-azatricyclo[6.5.0.02,5]trideca-1(8),6,10-trien-9-ylidene)amino]methyl]cyclohex-3-en-1-one?
4-[[(3,7-dimethyl-6-azatricyclo[6.5.0.02,5]trideca-1(8),6,10-trien-9-ylidene)amino]methyl]cyclohex-3-en-1-one has a molecular weight of 322.45 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,7-dimethyl-6-azatricyclo[6.5.0.02,5]trideca-1(8),6,10-trien-9-ylidene)amino]methyl]cyclohex-3-en-1-one is sourced from PubChem (CID 91404917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).