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

C21H26N2O4S — CID 162824372

IUPAC(1R,9S)-5-(4-methoxyphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCCS(=O)(=O)N1C[C@H]2C[C@H](C1)c1ccc(-c3ccc(OC)cc3)c(=O)n1C2
InChIInChI=1S/C21H26N2O4S/c1-3-10-28(25,26)22-12-15-11-17(14-22)20-9-8-19(21(24)23(20)13-15)16-4-6-18(27-2)7-5-16/h4-9,15,17H,3,10-14H2,1-2H3/t15-,17-/m1/s1
InChIKeyOUXOMTJQEFTFAC-NVXWUHKLSA-N
MW402.52 g/mol
LogP2.68
Rot. Bonds5

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

(1R,9S)-5-(4-methoxyphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162824372) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (1R,9S)-5-(4-methoxyphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-(4-methoxyphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID162824372
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(1R,9S)-5-(4-methoxyphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCCS(=O)(=O)N1C[C@H]2C[C@H](C1)c1ccc(-c3ccc(OC)cc3)c(=O)n1C2
InChIInChI=1S/C21H26N2O4S/c1-3-10-28(25,26)22-12-15-11-17(14-22)20-9-8-19(21(24)23(20)13-15)16-4-6-18(27-2)7-5-16/h4-9,15,17H,3,10-14H2,1-2H3/t15-,17-/m1/s1
InChIKeyOUXOMTJQEFTFAC-NVXWUHKLSA-N
XLogP2.68
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,9S)-5-(4-methoxyphenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162862050
(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,9R)-5-(2-methylphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40724251
N-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
CID 11885283
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
(1R,9S)-5-prop-1-enyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162812277
11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78523004
(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
2-[2-[(1R,9S)-5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid
CID 11885128
5-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid
CID 73133746
2-[2-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid
CID 73133750
3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78454136

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(4-methoxyphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-(4-methoxyphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162824372) is (1R,9S)-5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-(4-methoxyphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCCS(=O)(=O)N1C[C@H]2C[C@H](C1)c1ccc(-c3ccc(OC)cc3)c(=O)n1C2.
What is the InChIKey of (1R,9S)-5-(4-methoxyphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is OUXOMTJQEFTFAC-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-3-10-28(25,26)22-12-15-11-17(14-22)20-9-8-19(21(24)23(20)13-15)16-4-6-18(27-2)7-5-16/h4-9,15,17H,3,10-14H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of (1R,9S)-5-(4-methoxyphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-(4-methoxyphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 402.52 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(4-methoxyphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162824372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).