(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

C19H16N2O4 — CID 6941624

IUPAC(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2
InChIInChI=1S/C19H16N2O4/c22-19(23)12-7-8-17-16(10-12)14-5-2-6-15(14)18(20-17)11-3-1-4-13(9-11)21(24)25/h1-5,7-10,14-15,18,20H,6H2,(H,22,23)/t14-,15-,18+/m0/s1
InChIKeyLHSUTBGPVJHKPC-RLFYNMQTSA-N
MW336.35 g/mol
LogP4.12
Rot. Bonds3

About (3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (PubChem CID 6941624) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
PubChem CID6941624
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2
InChIInChI=1S/C19H16N2O4/c22-19(23)12-7-8-17-16(10-12)14-5-2-6-15(14)18(20-17)11-3-1-4-13(9-11)21(24)25/h1-5,7-10,14-15,18,20H,6H2,(H,22,23)/t14-,15-,18+/m0/s1
InChIKeyLHSUTBGPVJHKPC-RLFYNMQTSA-N
XLogP4.12
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 54.12
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'}

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Related Compounds

1-[(3aS,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 740603
(3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11907288
N,N-dimethyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17240410
methyl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 6958972
methyl (3aR,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 99734688
[(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-piperidin-1-ylmethanone
CID 11900701
[(3aR,4R,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone
CID 7371218
4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11904057
4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2857906
(3aS,4S,9bR)-8-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1369481
(3aS,4R,9bS)-8-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322770
[(3aR,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 7396345

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The IUPAC name of (3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (CID 6941624) is (3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.
What is the SMILES notation for (3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The canonical SMILES for (3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2.
What is the InChIKey of (3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The InChIKey is LHSUTBGPVJHKPC-RLFYNMQTSA-N. The full InChI is InChI=1S/C19H16N2O4/c22-19(23)12-7-8-17-16(10-12)14-5-2-6-15(14)18(20-17)11-3-1-4-13(9-11)21(24)25/h1-5,7-10,14-15,18,20H,6H2,(H,22,23)/t14-,15-,18+/m0/s1.
What are the key properties of (3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is sourced from PubChem (CID 6941624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).