(3aR,4S,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

C19H21NO2 — CID 11874286

IUPAC(3aR,4S,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESO=C(O)c1cccc2c1N[C@@H]([C@H]1CC=CCC1)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C19H21NO2/c21-19(22)16-11-5-10-15-13-8-4-9-14(13)17(20-18(15)16)12-6-2-1-3-7-12/h1-2,4-5,8,10-14,17,20H,3,6-7,9H2,(H,21,22)/t12-,13-,14+,17-/m0/s1
InChIKeyZCWMDMKMAUZFMH-ZJOBFFGXSA-N
MW295.38 g/mol
LogP4.19
Rot. Bonds2

About (3aR,4S,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

(3aR,4S,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (PubChem CID 11874286) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
PubChem CID11874286
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(3aR,4S,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESO=C(O)c1cccc2c1N[C@@H]([C@H]1CC=CCC1)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C19H21NO2/c21-19(22)16-11-5-10-15-13-8-4-9-14(13)17(20-18(15)16)12-6-2-1-3-7-12/h1-2,4-5,8,10-14,17,20H,3,6-7,9H2,(H,21,22)/t12-,13-,14+,17-/m0/s1
InChIKeyZCWMDMKMAUZFMH-ZJOBFFGXSA-N
XLogP4.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,4S,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-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

3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylic acid
CID 3112670
(3aS,4R,9bR)-4-[(1R)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 1203032
(3aS,4S,9bS)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11870773
(3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11874968
4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2854269
(3aR,4S,9bR)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7108445
4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 4232777
(3aR,4R,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11898056
(3aR,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7329857
(3aS,4S,9bR)-6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7079670
(3aR,4R,9bS)-6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11874295
(3aS,4R,9bS)-6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11863170

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The IUPAC name of (3aR,4S,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (CID 11874286) is (3aR,4S,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.
What is the SMILES notation for (3aR,4S,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The canonical SMILES for (3aR,4S,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is O=C(O)c1cccc2c1N[C@@H]([C@H]1CC=CCC1)[C@@H]1CC=C[C@H]21.
What is the InChIKey of (3aR,4S,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The InChIKey is ZCWMDMKMAUZFMH-ZJOBFFGXSA-N. The full InChI is InChI=1S/C19H21NO2/c21-19(22)16-11-5-10-15-13-8-4-9-14(13)17(20-18(15)16)12-6-2-1-3-7-12/h1-2,4-5,8,10-14,17,20H,3,6-7,9H2,(H,21,22)/t12-,13-,14+,17-/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
(3aR,4S,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is sourced from PubChem (CID 11874286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).