3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H26N2O3S — CID 78523033

IUPAC3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCCS(=O)(=O)N1CC2CC(C1)c1c(-c3ccc4ccccc4c3)ccc(=O)n1C2
InChIInChI=1S/C24H26N2O3S/c1-2-11-30(28,29)25-14-17-12-21(16-25)24-22(9-10-23(27)26(24)15-17)20-8-7-18-5-3-4-6-19(18)13-20/h3-10,13,17,21H,2,11-12,14-16H2,1H3
InChIKeyWWDJOJZJCLXEBW-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.83
Rot. Bonds4

About 3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 78523033) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID78523033
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCCS(=O)(=O)N1CC2CC(C1)c1c(-c3ccc4ccccc4c3)ccc(=O)n1C2
InChIInChI=1S/C24H26N2O3S/c1-2-11-30(28,29)25-14-17-12-21(16-25)24-22(9-10-23(27)26(24)15-17)20-8-7-18-5-3-4-6-19(18)13-20/h3-10,13,17,21H,2,11-12,14-16H2,1H3
InChIKeyWWDJOJZJCLXEBW-UHFFFAOYSA-N
XLogP3.83
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,9R)-3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7674797
3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78454136
(1R,9S)-3-(1-benzothiophen-2-yl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162883639
(1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7685277
(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
11-(benzenesulfonyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452336
11-(cyclohexanecarbonyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78523013
(1R,9R)-11-benzyl-3-naphthalen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7675113
(1R,9S)-11-(4-methoxybenzoyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7675107
(1R,9S)-5-(4-methoxyphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162824372
(1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144235
(1R,9R)-5-(2-methylphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40724251

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 78523033) is 3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCCS(=O)(=O)N1CC2CC(C1)c1c(-c3ccc4ccccc4c3)ccc(=O)n1C2.
What is the InChIKey of 3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is WWDJOJZJCLXEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-2-11-30(28,29)25-14-17-12-21(16-25)24-22(9-10-23(27)26(24)15-17)20-8-7-18-5-3-4-6-19(18)13-20/h3-10,13,17,21H,2,11-12,14-16H2,1H3.
What are the key properties of 3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 422.55 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 78523033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).