(3aS,4S,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid

C14H15NO3 — CID 100810110

IUPAC(3aS,4S,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESCOc1cccc2c1N[C@H](C(=O)O)[C@H]1C=CC[C@@H]21
InChIInChI=1S/C14H15NO3/c1-18-11-7-3-6-9-8-4-2-5-10(8)13(14(16)17)15-12(9)11/h2-3,5-8,10,13,15H,4H2,1H3,(H,16,17)/t8-,10-,13-/m0/s1
InChIKeyOJDYITLUNFCOOS-FWDPORAESA-N
MW245.28 g/mol
LogP2.23
Rot. Bonds2

About (3aS,4S,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid

(3aS,4S,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 100810110) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (3aS,4S,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID100810110
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(3aS,4S,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESCOc1cccc2c1N[C@H](C(=O)O)[C@H]1C=CC[C@@H]21
InChIInChI=1S/C14H15NO3/c1-18-11-7-3-6-9-8-4-2-5-10(8)13(14(16)17)15-12(9)11/h2-3,5-8,10,13,15H,4H2,1H3,(H,16,17)/t8-,10-,13-/m0/s1
InChIKeyOJDYITLUNFCOOS-FWDPORAESA-N
XLogP2.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4S,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid with MolForge

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Related Compounds

(3aR,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 99948055
8-methoxy-4-(4-methoxyphenyl)-3-methyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 10268281
(3aR,4S,9bR)-6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 27878101
(3aS,4S,9bS)-6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 40549179
6-methoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2846871
4-[(3aR,4S,9bS)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11859312
4-methoxy-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole
CID 84683089
methyl 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 21215760
6-methoxy-4-oxo-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2-carboxylic acid
CID 69054465
(3aR,4S,9bR)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 6978232
(3aS,4S,9bR)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 702500
4-methoxy-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
CID 169499137

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of (3aS,4S,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid (CID 100810110) is (3aS,4S,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for (3aS,4S,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for (3aS,4S,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid is COc1cccc2c1N[C@H](C(=O)O)[C@H]1C=CC[C@@H]21.
What is the InChIKey of (3aS,4S,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is OJDYITLUNFCOOS-FWDPORAESA-N. The full InChI is InChI=1S/C14H15NO3/c1-18-11-7-3-6-9-8-4-2-5-10(8)13(14(16)17)15-12(9)11/h2-3,5-8,10,13,15H,4H2,1H3,(H,16,17)/t8-,10-,13-/m0/s1.
What are the key properties of (3aS,4S,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid?
(3aS,4S,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 100810110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).