(1R,9S)-5-prop-1-enyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C17H24N2O3S — CID 162812277

IUPAC(1R,9S)-5-prop-1-enyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC=Cc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(S(=O)(=O)CCC)C1
InChIInChI=1S/C17H24N2O3S/c1-3-5-14-6-7-16-15-9-13(11-19(16)17(14)20)10-18(12-15)23(21,22)8-4-2/h3,5-7,13,15H,4,8-12H2,1-2H3/t13-,15-/m1/s1
InChIKeyOJTNKIAEDVXZFJ-UKRRQHHQSA-N
MW336.46 g/mol
LogP2.04
Rot. Bonds4

About (1R,9S)-5-prop-1-enyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-prop-1-enyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162812277) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (1R,9S)-5-prop-1-enyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-prop-1-enyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID162812277
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(1R,9S)-5-prop-1-enyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC=Cc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(S(=O)(=O)CCC)C1
InChIInChI=1S/C17H24N2O3S/c1-3-5-14-6-7-16-15-9-13(11-19(16)17(14)20)10-18(12-15)23(21,22)8-4-2/h3,5-7,13,15H,4,8-12H2,1-2H3/t13-,15-/m1/s1
InChIKeyOJTNKIAEDVXZFJ-UKRRQHHQSA-N
XLogP2.04
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,9R)-5-(2-methylphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40724251
(1R,9R)-11-propylsulfonyl-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7143906
(1R,9S)-5-(4-methoxyphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162824372
dimethyl-[[2-[(1R,9R)-6-oxo-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium
CID 7143885
3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78454136
(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,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11941715
(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
3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78523033
(1R,9R)-3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7674797
N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide
CID 11867193
(1R,9S)-5-(4-methoxyphenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162862050

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-prop-1-enyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-prop-1-enyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162812277) is (1R,9S)-5-prop-1-enyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-prop-1-enyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-prop-1-enyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC=Cc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(S(=O)(=O)CCC)C1.
What is the InChIKey of (1R,9S)-5-prop-1-enyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is OJTNKIAEDVXZFJ-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-3-5-14-6-7-16-15-9-13(11-19(16)17(14)20)10-18(12-15)23(21,22)8-4-2/h3,5-7,13,15H,4,8-12H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of (1R,9S)-5-prop-1-enyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-prop-1-enyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 336.46 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-prop-1-enyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162812277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).