11-(1-methylpiperidin-4-yl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H31N3OS — CID 78452287

IUPAC11-(1-methylpiperidin-4-yl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSc1ccc(-c2ccc3n(c2=O)CC2CC3CN(C3CCN(C)CC3)C2)cc1
InChIInChI=1S/C24H31N3OS/c1-25-11-9-20(10-12-25)26-14-17-13-19(16-26)23-8-7-22(24(28)27(23)15-17)18-3-5-21(29-2)6-4-18/h3-8,17,19-20H,9-16H2,1-2H3
InChIKeyKKLSZKQZENKAML-UHFFFAOYSA-N
MW409.60 g/mol
LogP3.75
Rot. Bonds3

About 11-(1-methylpiperidin-4-yl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-(1-methylpiperidin-4-yl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 78452287) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is 11-(1-methylpiperidin-4-yl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-(1-methylpiperidin-4-yl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID78452287
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC Name11-(1-methylpiperidin-4-yl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSc1ccc(-c2ccc3n(c2=O)CC2CC3CN(C3CCN(C)CC3)C2)cc1
InChIInChI=1S/C24H31N3OS/c1-25-11-9-20(10-12-25)26-14-17-13-19(16-26)23-8-7-22(24(28)27(23)15-17)18-3-5-21(29-2)6-4-18/h3-8,17,19-20H,9-16H2,1-2H3
InChIKeyKKLSZKQZENKAML-UHFFFAOYSA-N
XLogP3.75
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,9R)-5-(4-methoxyphenyl)-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162796427
(1R,9R)-11-(1-methylpiperidin-4-yl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162796346
(1R,9S)-11-(1-methylpiperidin-4-yl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 28990646
(1R,9R)-11-(1-methylpiperidin-4-yl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162796984
11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74579279
(1R,9S)-11-(4-fluorobenzoyl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11885206
2-[2-[(1R,9S)-5-(4-methylsulfanylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid
CID 11885215
(1R,9S)-11-(oxan-4-yl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11885357
(1R,9R)-11-(furan-2-carbonyl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162807065
(1R,9R)-11-(1-acetylpiperidin-4-yl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163169343
N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide
CID 7051413
(1R,9S)-11-(1-methylpiperidin-4-yl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7682618

Frequently Asked Questions

What is the IUPAC name of 11-(1-methylpiperidin-4-yl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-(1-methylpiperidin-4-yl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 78452287) is 11-(1-methylpiperidin-4-yl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-(1-methylpiperidin-4-yl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-(1-methylpiperidin-4-yl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CSc1ccc(-c2ccc3n(c2=O)CC2CC3CN(C3CCN(C)CC3)C2)cc1.
What is the InChIKey of 11-(1-methylpiperidin-4-yl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is KKLSZKQZENKAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-25-11-9-20(10-12-25)26-14-17-13-19(16-26)23-8-7-22(24(28)27(23)15-17)18-3-5-21(29-2)6-4-18/h3-8,17,19-20H,9-16H2,1-2H3.
What are the key properties of 11-(1-methylpiperidin-4-yl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-(1-methylpiperidin-4-yl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 409.60 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-methylpiperidin-4-yl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 78452287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).