(3aS,4R,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

C22H20N2O5 — CID 11898006

IUPAC(3aS,4R,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESCC(=O)Nc1ccc(OC(=O)c2cccc3c2N[C@@H](C(=O)O)[C@H]2CC=C[C@H]32)cc1
InChIInChI=1S/C22H20N2O5/c1-12(25)23-13-8-10-14(11-9-13)29-22(28)18-7-3-5-16-15-4-2-6-17(15)20(21(26)27)24-19(16)18/h2-5,7-11,15,17,20,24H,6H2,1H3,(H,23,25)(H,26,27)/t15-,17+,20-/m1/s1
InChIKeyHKXVLOPLFKEVCT-OXFYSEKESA-N
MW392.41 g/mol
LogP3.40
Rot. Bonds4

About (3aS,4R,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

(3aS,4R,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 11898006) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is (3aS,4R,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID11898006
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name(3aS,4R,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESCC(=O)Nc1ccc(OC(=O)c2cccc3c2N[C@@H](C(=O)O)[C@H]2CC=C[C@H]32)cc1
InChIInChI=1S/C22H20N2O5/c1-12(25)23-13-8-10-14(11-9-13)29-22(28)18-7-3-5-16-15-4-2-6-17(15)20(21(26)27)24-19(16)18/h2-5,7-11,15,17,20,24H,6H2,1H3,(H,23,25)(H,26,27)/t15-,17+,20-/m1/s1
InChIKeyHKXVLOPLFKEVCT-OXFYSEKESA-N
XLogP3.40
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.40
H-Bond Donors ≤ 53
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3aS,4R,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-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

(3aR,4S,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11898007
(3aR,4S,9bR)-6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 27878101
(3aS,4S,9bS)-6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 40549179
6-[4-(4-cyanophenyl)phenoxy]carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 42633085
3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylic acid
CID 3112670
(3aR,4S,9bR)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 6978232
(3aS,4S,9bR)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 702500
(3aR,4R,9bS)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 7148476
(3aR,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 99948055
methyl (3aR,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 40655194
N-(4-ethoxyphenyl)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17244261
4-(2,3-dichlorophenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17241315

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of (3aS,4R,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 11898006) is (3aS,4R,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for (3aS,4R,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for (3aS,4R,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is CC(=O)Nc1ccc(OC(=O)c2cccc3c2N[C@@H](C(=O)O)[C@H]2CC=C[C@H]32)cc1.
What is the InChIKey of (3aS,4R,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is HKXVLOPLFKEVCT-OXFYSEKESA-N. The full InChI is InChI=1S/C22H20N2O5/c1-12(25)23-13-8-10-14(11-9-13)29-22(28)18-7-3-5-16-15-4-2-6-17(15)20(21(26)27)24-19(16)18/h2-5,7-11,15,17,20,24H,6H2,1H3,(H,23,25)(H,26,27)/t15-,17+,20-/m1/s1.
What are the key properties of (3aS,4R,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
(3aS,4R,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 392.41 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 11898006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).