(4aS,7aR)-7a-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-2-(4-methylphenyl)sulfonyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one

C23H32N2O3S — CID 134955034

IUPAC(4aS,7aR)-7a-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-2-(4-methylphenyl)sulfonyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)C[C@@]3(C[C@@H]3/C=C\CCCCN3)C2)cc1
InChIInChI=1S/C23H32N2O3S/c1-18-7-9-22(10-8-18)29(27,28)25-13-11-19-14-21(26)16-23(19,17-25)15-20-6-4-2-3-5-12-24-20/h4,6-10,19-20,24H,2-3,5,11-17H2,1H3/b6-4-/t19-,20-,23-/m0/s1
InChIKeyHHDRQYMMEJWMOJ-VNGBIPGFSA-N
MW416.59 g/mol
LogP3.44
Rot. Bonds4

About (4aS,7aR)-7a-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-2-(4-methylphenyl)sulfonyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one

(4aS,7aR)-7a-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-2-(4-methylphenyl)sulfonyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one (PubChem CID 134955034) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is (4aS,7aR)-7a-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-2-(4-methylphenyl)sulfonyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one.

Molecular Properties

Compound Name(4aS,7aR)-7a-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-2-(4-methylphenyl)sulfonyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one
PubChem CID134955034
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name(4aS,7aR)-7a-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-2-(4-methylphenyl)sulfonyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)C[C@@]3(C[C@@H]3/C=C\CCCCN3)C2)cc1
InChIInChI=1S/C23H32N2O3S/c1-18-7-9-22(10-8-18)29(27,28)25-13-11-19-14-21(26)16-23(19,17-25)15-20-6-4-2-3-5-12-24-20/h4,6-10,19-20,24H,2-3,5,11-17H2,1H3/b6-4-/t19-,20-,23-/m0/s1
InChIKeyHHDRQYMMEJWMOJ-VNGBIPGFSA-N
XLogP3.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aS,7aR)-7a-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-2-(4-methylphenyl)sulfonyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one with MolForge

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Related Compounds

N-[(E,2R)-1-[(4aS,7aR)-2-(4-methylphenyl)sulfonyl-6-oxo-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-7a-yl]pent-3-en-2-yl]-2,2,2-trifluoro-N-hex-5-enylacetamide
CID 134955035
(4R,4aS,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one
CID 11347815
(1R,3S,5S,6R,10S)-5-methyl-8-(4-methylphenyl)sulfonyl-8-azatricyclo[4.3.1.03,10]decan-4-one
CID 11404402
(4aR,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
CID 11472651
(4aS,7aR)-2-(4-methylphenyl)sulfonyl-7a-prop-2-enyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one
CID 134954862
(1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one
CID 134955033
(3R)-3-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]cyclopentan-1-one
CID 162401512
(1R,2Z,7S,11S)-14-(4-methylphenyl)sulfonyl-14-azatricyclo[9.4.0.03,7]pentadec-2-en-9-one
CID 101519725
7-Methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
CID 72974995
N-[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-N-methyl-4-(3-oxobutyl)benzenesulfonamide
CID 149582996
(3aS,5aR,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-cyclopenta[c]indol-2-one
CID 10065429
N-[(1S,2R,7S,8R)-2,6-dimethyl-9-oxo-7-tricyclo[6.3.1.01,5]dodec-5-enyl]-4-methylbenzenesulfonamide
CID 10883251

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-7a-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-2-(4-methylphenyl)sulfonyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one?
The IUPAC name of (4aS,7aR)-7a-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-2-(4-methylphenyl)sulfonyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one (CID 134955034) is (4aS,7aR)-7a-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-2-(4-methylphenyl)sulfonyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one.
What is the SMILES notation for (4aS,7aR)-7a-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-2-(4-methylphenyl)sulfonyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one?
The canonical SMILES for (4aS,7aR)-7a-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-2-(4-methylphenyl)sulfonyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one is Cc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)C[C@@]3(C[C@@H]3/C=C\CCCCN3)C2)cc1.
What is the InChIKey of (4aS,7aR)-7a-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-2-(4-methylphenyl)sulfonyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one?
The InChIKey is HHDRQYMMEJWMOJ-VNGBIPGFSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-18-7-9-22(10-8-18)29(27,28)25-13-11-19-14-21(26)16-23(19,17-25)15-20-6-4-2-3-5-12-24-20/h4,6-10,19-20,24H,2-3,5,11-17H2,1H3/b6-4-/t19-,20-,23-/m0/s1.
What are the key properties of (4aS,7aR)-7a-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-2-(4-methylphenyl)sulfonyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one?
(4aS,7aR)-7a-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-2-(4-methylphenyl)sulfonyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one has a molecular weight of 416.59 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-7a-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-2-(4-methylphenyl)sulfonyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one is sourced from PubChem (CID 134955034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).