(1R,9R)-11-(2-methylsulfanylacetyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H21N3O2S — CID 162806231

IUPAC(1R,9R)-11-(2-methylsulfanylacetyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSCC(=O)N1C[C@H]2C[C@H](C1)c1ccc(-c3cccnc3)c(=O)n1C2
InChIInChI=1S/C19H21N3O2S/c1-25-12-18(23)21-9-13-7-15(11-21)17-5-4-16(19(24)22(17)10-13)14-3-2-6-20-8-14/h2-6,8,13,15H,7,9-12H2,1H3/t13-,15-/m1/s1
InChIKeyZQMWSMBVFNCNPA-UKRRQHHQSA-N
MW355.46 g/mol
LogP2.22
Rot. Bonds3

About (1R,9R)-11-(2-methylsulfanylacetyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-(2-methylsulfanylacetyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162806231) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is (1R,9R)-11-(2-methylsulfanylacetyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-(2-methylsulfanylacetyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID162806231
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name(1R,9R)-11-(2-methylsulfanylacetyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSCC(=O)N1C[C@H]2C[C@H](C1)c1ccc(-c3cccnc3)c(=O)n1C2
InChIInChI=1S/C19H21N3O2S/c1-25-12-18(23)21-9-13-7-15(11-21)17-5-4-16(19(24)22(17)10-13)14-3-2-6-20-8-14/h2-6,8,13,15H,7,9-12H2,1H3/t13-,15-/m1/s1
InChIKeyZQMWSMBVFNCNPA-UKRRQHHQSA-N
XLogP2.22
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9R)-11-(2-methylsulfanylacetyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Launch Full Analysis

Related Compounds

11-(cyclohexanecarbonyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74693740
(1R,9R)-11-(cyclohexanecarbonyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162803047
3-[(1R,9R)-11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
CID 162801857
5-(2-methylphenyl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73148358
(1R,9R)-N-(4-methylphenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40533466
(1R,9S)-N-(4-methylphenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163049371
N-[4-[11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
CID 73133894
(1R,9S)-N-(4-chlorophenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 162917106
2-methylsulfanyl-N-[6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide
CID 73134163
(1R,9S)-5-pyridin-3-yl-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40533470
(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

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-(2-methylsulfanylacetyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-(2-methylsulfanylacetyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162806231) is (1R,9R)-11-(2-methylsulfanylacetyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-(2-methylsulfanylacetyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-(2-methylsulfanylacetyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CSCC(=O)N1C[C@H]2C[C@H](C1)c1ccc(-c3cccnc3)c(=O)n1C2.
What is the InChIKey of (1R,9R)-11-(2-methylsulfanylacetyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is ZQMWSMBVFNCNPA-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-25-12-18(23)21-9-13-7-15(11-21)17-5-4-16(19(24)22(17)10-13)14-3-2-6-20-8-14/h2-6,8,13,15H,7,9-12H2,1H3/t13-,15-/m1/s1.
What are the key properties of (1R,9R)-11-(2-methylsulfanylacetyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-(2-methylsulfanylacetyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 355.46 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-(2-methylsulfanylacetyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162806231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).