(3aS,4S,9bR)-4-(3,5-dichloro-2-pyridinyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

C18H14Cl2N2O2 — CID 46891449

IUPAC(3aS,4S,9bR)-4-(3,5-dichloro-2-pyridinyl)-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](c1ncc(Cl)cc1Cl)N2
InChIInChI=1S/C18H14Cl2N2O2/c19-10-7-14(20)17(21-8-10)16-12-3-1-2-11(12)13-6-9(18(23)24)4-5-15(13)22-16/h1-2,4-8,11-12,16,22H,3H2,(H,23,24)/t11-,12+,16+/m1/s1
InChIKeyPEYZUNUITLDLNI-WQGACYEGSA-N
MW361.23 g/mol
LogP4.91
Rot. Bonds2

About (3aS,4S,9bR)-4-(3,5-dichloro-2-pyridinyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

(3aS,4S,9bR)-4-(3,5-dichloro-2-pyridinyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (PubChem CID 46891449) has the molecular formula C18H14Cl2N2O2 and a molecular weight of 361.23 g/mol. Its IUPAC name is (3aS,4S,9bR)-4-(3,5-dichloro-2-pyridinyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,9bR)-4-(3,5-dichloro-2-pyridinyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
PubChem CID46891449
Molecular FormulaC18H14Cl2N2O2
Molecular Weight361.23 g/mol
Exact Mass360.04
IUPAC Name(3aS,4S,9bR)-4-(3,5-dichloro-2-pyridinyl)-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](c1ncc(Cl)cc1Cl)N2
InChIInChI=1S/C18H14Cl2N2O2/c19-10-7-14(20)17(21-8-10)16-12-3-1-2-11(12)13-6-9(18(23)24)4-5-15(13)22-16/h1-2,4-8,11-12,16,22H,3H2,(H,23,24)/t11-,12+,16+/m1/s1
InChIKeyPEYZUNUITLDLNI-WQGACYEGSA-N
XLogP4.91
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,9bR)-4-(pyridin-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 1203912
4-[(7-Chloroquinolin-4-yl)amino]benzoic acid
CID 686283
5-(4-Chlorophenyl)benzo[c][2,6]naphthyridine-9-carboxylic acid
CID 57394446
Sbb027595
CID 3136296
2-[[6-(2-Chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 25188115
2-[(5-Chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid
CID 46847428
2-[[6-(2-Chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid
CID 56968469
2-(3'-Chloro-2,4'-bipyridin-5-ylamino)-5-methylbenzoic acid
CID 66766326
(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
CID 90060416
Cinchoninic acid, 6-methyl-2-(2-pyridyl)-
CID 21186
4-Pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2981144
6,8-Dimethyl-2-pyridin-2-ylquinoline-4-carboxylic acid
CID 5115316

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-4-(3,5-dichloro-2-pyridinyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The IUPAC name of (3aS,4S,9bR)-4-(3,5-dichloro-2-pyridinyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (CID 46891449) is (3aS,4S,9bR)-4-(3,5-dichloro-2-pyridinyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.
What is the SMILES notation for (3aS,4S,9bR)-4-(3,5-dichloro-2-pyridinyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The canonical SMILES for (3aS,4S,9bR)-4-(3,5-dichloro-2-pyridinyl)-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](c1ncc(Cl)cc1Cl)N2.
What is the InChIKey of (3aS,4S,9bR)-4-(3,5-dichloro-2-pyridinyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The InChIKey is PEYZUNUITLDLNI-WQGACYEGSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2/c19-10-7-14(20)17(21-8-10)16-12-3-1-2-11(12)13-6-9(18(23)24)4-5-15(13)22-16/h1-2,4-8,11-12,16,22H,3H2,(H,23,24)/t11-,12+,16+/m1/s1.
What are the key properties of (3aS,4S,9bR)-4-(3,5-dichloro-2-pyridinyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
(3aS,4S,9bR)-4-(3,5-dichloro-2-pyridinyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid has a molecular weight of 361.23 g/mol, XLogP of 4.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bR)-4-(3,5-dichloro-2-pyridinyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is sourced from PubChem (CID 46891449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).