(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid

C14H13NO4 — CID 7108079

IUPAC(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](C(=O)O)N2
InChIInChI=1S/C14H13NO4/c16-13(17)7-4-5-11-10(6-7)8-2-1-3-9(8)12(15-11)14(18)19/h1-2,4-6,8-9,12,15H,3H2,(H,16,17)(H,18,19)/t8-,9+,12-/m1/s1
InChIKeyRKSORIGFRQYENG-VDDIYKPWSA-N
MW259.26 g/mol
LogP1.92
Rot. Bonds2

About (3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid

(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid (PubChem CID 7108079) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is (3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid.

Molecular Properties

Compound Name(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid
PubChem CID7108079
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](C(=O)O)N2
InChIInChI=1S/C14H13NO4/c16-13(17)7-4-5-11-10(6-7)8-2-1-3-9(8)12(15-11)14(18)19/h1-2,4-6,8-9,12,15H,3H2,(H,16,17)(H,18,19)/t8-,9+,12-/m1/s1
InChIKeyRKSORIGFRQYENG-VDDIYKPWSA-N
XLogP1.92
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 11863661
8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 646096
(3aS,4S,9bR)-8-(diethylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 895586
4-(piperazine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11174815
(3aR,4R,9bR)-8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 7085483
(3aS,4S,9bR)-4-tert-butyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 46891348
(3aR,4R,9bR)-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7108407
(3aS,4S,9bR)-8-(2-methylpropoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 1326725
4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2857906
(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 6542292
(3aR,4R,9bS)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 7148476
(3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7069449

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid?
The IUPAC name of (3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid (CID 7108079) is (3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid.
What is the SMILES notation for (3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid?
The canonical SMILES for (3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid is O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](C(=O)O)N2.
What is the InChIKey of (3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid?
The InChIKey is RKSORIGFRQYENG-VDDIYKPWSA-N. The full InChI is InChI=1S/C14H13NO4/c16-13(17)7-4-5-11-10(6-7)8-2-1-3-9(8)12(15-11)14(18)19/h1-2,4-6,8-9,12,15H,3H2,(H,16,17)(H,18,19)/t8-,9+,12-/m1/s1.
What are the key properties of (3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid?
(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid is sourced from PubChem (CID 7108079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).