(3aS,4S,9bS)-4-(1,3-benzodioxol-5-yl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid

C20H16ClNO4 — CID 11900245

IUPAC(3aS,4S,9bS)-4-(1,3-benzodioxol-5-yl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
SMILESO=C(O)c1ccc(Cl)c2c1[C@H]1C=CC[C@@H]1[C@@H](c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C20H16ClNO4/c21-14-6-5-13(20(23)24)17-11-2-1-3-12(11)18(22-19(14)17)10-4-7-15-16(8-10)26-9-25-15/h1-2,4-8,11-12,18,22H,3,9H2,(H,23,24)/t11-,12-,18+/m0/s1
InChIKeyCFZIVKYCXBJSFO-OAVHHTNSSA-N
MW369.80 g/mol
LogP4.59
Rot. Bonds2

About (3aS,4S,9bS)-4-(1,3-benzodioxol-5-yl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid

(3aS,4S,9bS)-4-(1,3-benzodioxol-5-yl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (PubChem CID 11900245) has the molecular formula C20H16ClNO4 and a molecular weight of 369.80 g/mol. Its IUPAC name is (3aS,4S,9bS)-4-(1,3-benzodioxol-5-yl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,9bS)-4-(1,3-benzodioxol-5-yl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
PubChem CID11900245
Molecular FormulaC20H16ClNO4
Molecular Weight369.80 g/mol
Exact Mass369.08
IUPAC Name(3aS,4S,9bS)-4-(1,3-benzodioxol-5-yl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
SMILESO=C(O)c1ccc(Cl)c2c1[C@H]1C=CC[C@@H]1[C@@H](c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C20H16ClNO4/c21-14-6-5-13(20(23)24)17-11-2-1-3-12(11)18(22-19(14)17)10-4-7-15-16(8-10)26-9-25-15/h1-2,4-8,11-12,18,22H,3,9H2,(H,23,24)/t11-,12-,18+/m0/s1
InChIKeyCFZIVKYCXBJSFO-OAVHHTNSSA-N
XLogP4.59
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 54.59
H-Bond Donors ≤ 52
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'}

Analyze (3aS,4S,9bS)-4-(1,3-benzodioxol-5-yl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,4R,9bR)-6-chloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 66485470
(3aR,4R,9bR)-6-chloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 39427467
(3aS,4S,9bS)-4-(3,4-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 92664459
(3aR,4R,9bS)-6-chloro-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 39427411
(3aR,4R,9bS)-4-(2-carboxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126174235
(3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126162900
(4S)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 21229962
(3aR,4S,9bS)-6-chloro-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 6553504
4-[(3aS,4S,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 99117279
(3aR,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 7335734
(3aS,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 7335736
methyl (3aR,4R,9bR)-6-chloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126176971

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-4-(1,3-benzodioxol-5-yl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The IUPAC name of (3aS,4S,9bS)-4-(1,3-benzodioxol-5-yl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (CID 11900245) is (3aS,4S,9bS)-4-(1,3-benzodioxol-5-yl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.
What is the SMILES notation for (3aS,4S,9bS)-4-(1,3-benzodioxol-5-yl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The canonical SMILES for (3aS,4S,9bS)-4-(1,3-benzodioxol-5-yl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is O=C(O)c1ccc(Cl)c2c1[C@H]1C=CC[C@@H]1[C@@H](c1ccc3c(c1)OCO3)N2.
What is the InChIKey of (3aS,4S,9bS)-4-(1,3-benzodioxol-5-yl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The InChIKey is CFZIVKYCXBJSFO-OAVHHTNSSA-N. The full InChI is InChI=1S/C20H16ClNO4/c21-14-6-5-13(20(23)24)17-11-2-1-3-12(11)18(22-19(14)17)10-4-7-15-16(8-10)26-9-25-15/h1-2,4-8,11-12,18,22H,3,9H2,(H,23,24)/t11-,12-,18+/m0/s1.
What are the key properties of (3aS,4S,9bS)-4-(1,3-benzodioxol-5-yl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
(3aS,4S,9bS)-4-(1,3-benzodioxol-5-yl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid has a molecular weight of 369.80 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-4-(1,3-benzodioxol-5-yl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is sourced from PubChem (CID 11900245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).