(3aR,4R,9bS)-4-(3-methoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid

C21H21NO3 — CID 11878451

IUPAC(3aR,4R,9bS)-4-(3-methoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
SMILESCOc1cccc([C@@H]2Nc3c(ccc(C(=O)O)c3C)[C@H]3C=CC[C@H]32)c1
InChIInChI=1S/C21H21NO3/c1-12-15(21(23)24)9-10-18-16-7-4-8-17(16)20(22-19(12)18)13-5-3-6-14(11-13)25-2/h3-7,9-11,16-17,20,22H,8H2,1-2H3,(H,23,24)/t16-,17+,20-/m0/s1
InChIKeyQQIBRIWAXMDLCH-QKLQHJQFSA-N
MW335.40 g/mol
LogP4.53
Rot. Bonds3

About (3aR,4R,9bS)-4-(3-methoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid

(3aR,4R,9bS)-4-(3-methoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid (PubChem CID 11878451) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3aR,4R,9bS)-4-(3-methoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name(3aR,4R,9bS)-4-(3-methoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
PubChem CID11878451
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(3aR,4R,9bS)-4-(3-methoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
SMILESCOc1cccc([C@@H]2Nc3c(ccc(C(=O)O)c3C)[C@H]3C=CC[C@H]32)c1
InChIInChI=1S/C21H21NO3/c1-12-15(21(23)24)9-10-18-16-7-4-8-17(16)20(22-19(12)18)13-5-3-6-14(11-13)25-2/h3-7,9-11,16-17,20,22H,8H2,1-2H3,(H,23,24)/t16-,17+,20-/m0/s1
InChIKeyQQIBRIWAXMDLCH-QKLQHJQFSA-N
XLogP4.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bS)-4-(3-methoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid?
The IUPAC name of (3aR,4R,9bS)-4-(3-methoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid (CID 11878451) is (3aR,4R,9bS)-4-(3-methoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid.
What is the SMILES notation for (3aR,4R,9bS)-4-(3-methoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid?
The canonical SMILES for (3aR,4R,9bS)-4-(3-methoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid is COc1cccc([C@@H]2Nc3c(ccc(C(=O)O)c3C)[C@H]3C=CC[C@H]32)c1.
What is the InChIKey of (3aR,4R,9bS)-4-(3-methoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid?
The InChIKey is QQIBRIWAXMDLCH-QKLQHJQFSA-N. The full InChI is InChI=1S/C21H21NO3/c1-12-15(21(23)24)9-10-18-16-7-4-8-17(16)20(22-19(12)18)13-5-3-6-14(11-13)25-2/h3-7,9-11,16-17,20,22H,8H2,1-2H3,(H,23,24)/t16-,17+,20-/m0/s1.
What are the key properties of (3aR,4R,9bS)-4-(3-methoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid?
(3aR,4R,9bS)-4-(3-methoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bS)-4-(3-methoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid is sourced from PubChem (CID 11878451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).