(3aR,4S,9bS)-4-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C28H30N2O4S — CID 6620812

IUPAC(3aR,4S,9bS)-4-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1cccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3[C@H]3C=CC[C@H]32)c1OC
InChIInChI=1S/C28H30N2O4S/c1-17-11-12-19(15-18(17)2)30-35(31,32)20-13-14-25-24(16-20)21-7-5-8-22(21)27(29-25)23-9-6-10-26(33-3)28(23)34-4/h5-7,9-16,21-22,27,29-30H,8H2,1-4H3/t21-,22+,27-/m0/s1
InChIKeyCEJPURLKVRROJN-XXAUWVGASA-N
MW490.63 g/mol
LogP5.95
Rot. Bonds6

About (3aR,4S,9bS)-4-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aR,4S,9bS)-4-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 6620812) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID6620812
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Name(3aR,4S,9bS)-4-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1cccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3[C@H]3C=CC[C@H]32)c1OC
InChIInChI=1S/C28H30N2O4S/c1-17-11-12-19(15-18(17)2)30-35(31,32)20-13-14-25-24(16-20)21-7-5-8-22(21)27(29-25)23-9-6-10-26(33-3)28(23)34-4/h5-7,9-16,21-22,27,29-30H,8H2,1-4H3/t21-,22+,27-/m0/s1
InChIKeyCEJPURLKVRROJN-XXAUWVGASA-N
XLogP5.95
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,4S,9bS)-4-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4S,9bS)-4-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 6620812) is (3aR,4S,9bS)-4-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4S,9bS)-4-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-4-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is COc1cccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3[C@H]3C=CC[C@H]32)c1OC.
What is the InChIKey of (3aR,4S,9bS)-4-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is CEJPURLKVRROJN-XXAUWVGASA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-17-11-12-19(15-18(17)2)30-35(31,32)20-13-14-25-24(16-20)21-7-5-8-22(21)27(29-25)23-9-6-10-26(33-3)28(23)34-4/h5-7,9-16,21-22,27,29-30H,8H2,1-4H3/t21-,22+,27-/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-4-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 490.63 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-4-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 6620812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).