(3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

C21H18N2O6 — CID 7327062

IUPAC(3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESCC(=O)Oc1ccc([C@H]2Nc3c(C(=O)O)ccc([N+](=O)[O-])c3[C@@H]3C=CC[C@@H]23)cc1
InChIInChI=1S/C21H18N2O6/c1-11(24)29-13-7-5-12(6-8-13)19-15-4-2-3-14(15)18-17(23(27)28)10-9-16(21(25)26)20(18)22-19/h2-3,5-10,14-15,19,22H,4H2,1H3,(H,25,26)/t14-,15-,19-/m1/s1
InChIKeyLFUPVDOJTYKZBC-SPYBWZPUSA-N
MW394.38 g/mol
LogP4.04
Rot. Bonds4

About (3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

(3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (PubChem CID 7327062) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is (3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
PubChem CID7327062
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name(3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESCC(=O)Oc1ccc([C@H]2Nc3c(C(=O)O)ccc([N+](=O)[O-])c3[C@@H]3C=CC[C@@H]23)cc1
InChIInChI=1S/C21H18N2O6/c1-11(24)29-13-7-5-12(6-8-13)19-15-4-2-3-14(15)18-17(23(27)28)10-9-16(21(25)26)20(18)22-19/h2-3,5-10,14-15,19,22H,4H2,1H3,(H,25,26)/t14-,15-,19-/m1/s1
InChIKeyLFUPVDOJTYKZBC-SPYBWZPUSA-N
XLogP4.04
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-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

(3aS,4S,9bS)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11897675
9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 3125023
(3aR,4R,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11898040
(3aR,4S,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11898038
4-[(3aR,4S,9bS)-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11879979
(3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 760929
9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2873024
(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
4-(4-bromophenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236587
(3aR,4R,9bS)-6-chloro-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 39427411
(3aR,4R,9bR)-6-chloro-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 39427407
(3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6979929

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The IUPAC name of (3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (CID 7327062) is (3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.
What is the SMILES notation for (3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The canonical SMILES for (3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is CC(=O)Oc1ccc([C@H]2Nc3c(C(=O)O)ccc([N+](=O)[O-])c3[C@@H]3C=CC[C@@H]23)cc1.
What is the InChIKey of (3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The InChIKey is LFUPVDOJTYKZBC-SPYBWZPUSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-11(24)29-13-7-5-12(6-8-13)19-15-4-2-3-14(15)18-17(23(27)28)10-9-16(21(25)26)20(18)22-19/h2-3,5-10,14-15,19,22H,4H2,1H3,(H,25,26)/t14-,15-,19-/m1/s1.
What are the key properties of (3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
(3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid has a molecular weight of 394.38 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is sourced from PubChem (CID 7327062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).