8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C27H34N2O5S — CID 17236909

IUPAC8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cc(C2Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3C3C=CCC32)cc(OC)c1OC
InChIInChI=1S/C27H34N2O5S/c1-17-10-12-29(13-11-17)35(30,31)19-8-9-23-22(16-19)20-6-5-7-21(20)26(28-23)18-14-24(32-2)27(34-4)25(15-18)33-3/h5-6,8-9,14-17,20-21,26,28H,7,10-13H2,1-4H3
InChIKeyAVNVTXZNIUSYAN-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.96
Rot. Bonds6

About 8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17236909) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is 8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17236909
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC Name8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cc(C2Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3C3C=CCC32)cc(OC)c1OC
InChIInChI=1S/C27H34N2O5S/c1-17-10-12-29(13-11-17)35(30,31)19-8-9-23-22(16-19)20-6-5-7-21(20)26(28-23)18-14-24(32-2)27(34-4)25(15-18)33-3/h5-6,8-9,14-17,20-21,26,28H,7,10-13H2,1-4H3
InChIKeyAVNVTXZNIUSYAN-UHFFFAOYSA-N
XLogP4.96
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242856
(3aR,4R,9bS)-N-(3,4-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 25045148
8-bromo-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236876
4-(4-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239376
(3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538299
1-[4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 4028840
4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239503
8-(azepan-1-ylsulfonyl)-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243013
4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
CID 51419260
(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126191107
8-(4-methylpiperazin-1-yl)sulfonyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237928
4-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239511

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17236909) is 8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc(C2Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3C3C=CCC32)cc(OC)c1OC.
What is the InChIKey of 8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is AVNVTXZNIUSYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-17-10-12-29(13-11-17)35(30,31)19-8-9-23-22(16-19)20-6-5-7-21(20)26(28-23)18-14-24(32-2)27(34-4)25(15-18)33-3/h5-6,8-9,14-17,20-21,26,28H,7,10-13H2,1-4H3.
What are the key properties of 8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 498.65 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17236909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).