6-[(4-methylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

C21H21NO3 — CID 42633271

IUPAC6-[(4-methylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESCc1ccc(OCc2cccc3c2NC(C(=O)O)C2CC=CC32)cc1
InChIInChI=1S/C21H21NO3/c1-13-8-10-15(11-9-13)25-12-14-4-2-6-17-16-5-3-7-18(16)20(21(23)24)22-19(14)17/h2-6,8-11,16,18,20,22H,7,12H2,1H3,(H,23,24)
InChIKeyWCVRLAKSKITDEP-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.11
Rot. Bonds4

About 6-[(4-methylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

6-[(4-methylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 42633271) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 6-[(4-methylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[(4-methylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID42633271
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name6-[(4-methylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESCc1ccc(OCc2cccc3c2NC(C(=O)O)C2CC=CC32)cc1
InChIInChI=1S/C21H21NO3/c1-13-8-10-15(11-9-13)25-12-14-4-2-6-17-16-5-3-7-18(16)20(21(23)24)22-19(14)17/h2-6,8-11,16,18,20,22H,7,12H2,1H3,(H,23,24)
InChIKeyWCVRLAKSKITDEP-UHFFFAOYSA-N
XLogP4.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.11
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 6-[(4-methylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of 6-[(4-methylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 42633271) is 6-[(4-methylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[(4-methylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for 6-[(4-methylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is Cc1ccc(OCc2cccc3c2NC(C(=O)O)C2CC=CC32)cc1.
What is the InChIKey of 6-[(4-methylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is WCVRLAKSKITDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-13-8-10-15(11-9-13)25-12-14-4-2-6-17-16-5-3-7-18(16)20(21(23)24)22-19(14)17/h2-6,8-11,16,18,20,22H,7,12H2,1H3,(H,23,24).
What are the key properties of 6-[(4-methylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
6-[(4-methylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 42633271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).