(3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

C16H18N2O4 — CID 760929

IUPAC(3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESCCC[C@H]1Nc2c(C(=O)O)ccc([N+](=O)[O-])c2[C@@H]2C=CC[C@H]12
InChIInChI=1S/C16H18N2O4/c1-2-4-12-9-5-3-6-10(9)14-13(18(21)22)8-7-11(16(19)20)15(14)17-12/h3,6-10,12,17H,2,4-5H2,1H3,(H,19,20)/t9-,10+,12+/m0/s1
InChIKeyJXPZHPSWQBGGPV-HOSYDEDBSA-N
MW302.33 g/mol
LogP3.55
Rot. Bonds4

About (3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

(3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (PubChem CID 760929) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
PubChem CID760929
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESCCC[C@H]1Nc2c(C(=O)O)ccc([N+](=O)[O-])c2[C@@H]2C=CC[C@H]12
InChIInChI=1S/C16H18N2O4/c1-2-4-12-9-5-3-6-10(9)14-13(18(21)22)8-7-11(16(19)20)15(14)17-12/h3,6-10,12,17H,2,4-5H2,1H3,(H,19,20)/t9-,10+,12+/m0/s1
InChIKeyJXPZHPSWQBGGPV-HOSYDEDBSA-N
XLogP3.55
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.55
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aS,4R,9bR)-9-nitro-4-propyl-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

9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2873024
(3aR,4R,9bS)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11901173
(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
9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 3125023
(3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7327062
(1R,2S,3aR,4R,9bS)-1-chloro-9-nitro-2-(2-nitrophenyl)sulfanyl-4-propyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11917955
(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,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11898038
(3aR,4R,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11898040
(3aS,4S,9bS)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11897675
4-[(3aR,4S,9bS)-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11879979
8-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 102393318

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The IUPAC name of (3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (CID 760929) is (3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.
What is the SMILES notation for (3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The canonical SMILES for (3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is CCC[C@H]1Nc2c(C(=O)O)ccc([N+](=O)[O-])c2[C@@H]2C=CC[C@H]12.
What is the InChIKey of (3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The InChIKey is JXPZHPSWQBGGPV-HOSYDEDBSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-2-4-12-9-5-3-6-10(9)14-13(18(21)22)8-7-11(16(19)20)15(14)17-12/h3,6-10,12,17H,2,4-5H2,1H3,(H,19,20)/t9-,10+,12+/m0/s1.
What are the key properties of (3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
(3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is sourced from PubChem (CID 760929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).