4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C24H28N2O3S — CID 17242856

IUPAC4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccccc1C1Nc2ccc(S(=O)(=O)N3CCCCC3)cc2C2C=CCC21
InChIInChI=1S/C24H28N2O3S/c1-29-23-11-4-3-8-20(23)24-19-10-7-9-18(19)21-16-17(12-13-22(21)25-24)30(27,28)26-14-5-2-6-15-26/h3-4,7-9,11-13,16,18-19,24-25H,2,5-6,10,14-15H2,1H3
InChIKeyDENNENLCUISIKU-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.70
Rot. Bonds4

About 4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17242856) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17242856
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccccc1C1Nc2ccc(S(=O)(=O)N3CCCCC3)cc2C2C=CCC21
InChIInChI=1S/C24H28N2O3S/c1-29-23-11-4-3-8-20(23)24-19-10-7-9-18(19)21-16-17(12-13-22(21)25-24)30(27,28)26-14-5-2-6-15-26/h3-4,7-9,11-13,16,18-19,24-25H,2,5-6,10,14-15H2,1H3
InChIKeyDENNENLCUISIKU-UHFFFAOYSA-N
XLogP4.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-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-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239511
8-(azepan-1-ylsulfonyl)-4-(1H-indol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242523
(3aS,4R,9bR)-4-(2-chlorophenyl)-N-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22193558
(3aS,4S,9bR)-4-(2-chlorophenyl)-N-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6559791
4-[8-(azepan-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzene-1,3-diol
CID 17236746
8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236909
8-pyrrolidin-1-ylsulfonyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243498
(3aS,4R,9bS)-8-iodo-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11904121
(3aR,4R,9bR)-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7111385
2-[8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol
CID 17238401

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17242856) is 4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccccc1C1Nc2ccc(S(=O)(=O)N3CCCCC3)cc2C2C=CCC21.
What is the InChIKey of 4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is DENNENLCUISIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-29-23-11-4-3-8-20(23)24-19-10-7-9-18(19)21-16-17(12-13-22(21)25-24)30(27,28)26-14-5-2-6-15-26/h3-4,7-9,11-13,16,18-19,24-25H,2,5-6,10,14-15H2,1H3.
What are the key properties of 4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 424.57 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17242856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).