4-[4-(hydroxyamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

C19H18N2O3 — CID 89343521

IUPAC4-[4-(hydroxyamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1C=CCC1C(c1ccc(NO)cc1)N2
InChIInChI=1S/C19H18N2O3/c22-19(23)12-6-9-17-16(10-12)14-2-1-3-15(14)18(20-17)11-4-7-13(21-24)8-5-11/h1-2,4-10,14-15,18,20-21,24H,3H2,(H,22,23)
InChIKeyFQETYGXADXNYNE-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.01
Rot. Bonds3

About 4-[4-(hydroxyamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

4-[4-(hydroxyamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (PubChem CID 89343521) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-[4-(hydroxyamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[4-(hydroxyamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
PubChem CID89343521
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name4-[4-(hydroxyamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1C=CCC1C(c1ccc(NO)cc1)N2
InChIInChI=1S/C19H18N2O3/c22-19(23)12-6-9-17-16(10-12)14-2-1-3-15(14)18(20-17)11-4-7-13(21-24)8-5-11/h1-2,4-10,14-15,18,20-21,24H,3H2,(H,22,23)
InChIKeyFQETYGXADXNYNE-UHFFFAOYSA-N
XLogP4.01
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.01
H-Bond Donors ≤ 54
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7069449
4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2857906
(3aS,4S,9bR)-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 707332
4-[(3aS,4R,9bR)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235770
4-[(3aS,4R,9bS)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235772
4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 3136739
4-(8-cyclopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 154077052
(3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11907288
4-[(3aS,4R,9bR)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 22193525
4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 6978826
(3aS,4R,9bR)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7069439
4-[[(3aR,4S,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid
CID 6559773

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxyamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The IUPAC name of 4-[4-(hydroxyamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (CID 89343521) is 4-[4-(hydroxyamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.
What is the SMILES notation for 4-[4-(hydroxyamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The canonical SMILES for 4-[4-(hydroxyamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)C1C=CCC1C(c1ccc(NO)cc1)N2.
What is the InChIKey of 4-[4-(hydroxyamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The InChIKey is FQETYGXADXNYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-19(23)12-6-9-17-16(10-12)14-2-1-3-15(14)18(20-17)11-4-7-13(21-24)8-5-11/h1-2,4-10,14-15,18,20-21,24H,3H2,(H,22,23).
What are the key properties of 4-[4-(hydroxyamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
4-[4-(hydroxyamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 4.01, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxyamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is sourced from PubChem (CID 89343521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).