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

C24H27NO3 — CID 42633269

IUPAC6-[(4-tert-butylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESCC(C)(C)c1ccc(OCc2cccc3c2NC(C(=O)O)C2CC=CC32)cc1
InChIInChI=1S/C24H27NO3/c1-24(2,3)16-10-12-17(13-11-16)28-14-15-6-4-8-19-18-7-5-9-20(18)22(23(26)27)25-21(15)19/h4-8,10-13,18,20,22,25H,9,14H2,1-3H3,(H,26,27)
InChIKeyAQHITPAIIHAPIR-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.10
Rot. Bonds4

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

6-[(4-tert-butylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 42633269) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 6-[(4-tert-butylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[(4-tert-butylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID42633269
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name6-[(4-tert-butylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESCC(C)(C)c1ccc(OCc2cccc3c2NC(C(=O)O)C2CC=CC32)cc1
InChIInChI=1S/C24H27NO3/c1-24(2,3)16-10-12-17(13-11-16)28-14-15-6-4-8-19-18-7-5-9-20(18)22(23(26)27)25-21(15)19/h4-8,10-13,18,20,22,25H,9,14H2,1-3H3,(H,26,27)
InChIKeyAQHITPAIIHAPIR-UHFFFAOYSA-N
XLogP5.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.10
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-tert-butylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of 6-[(4-tert-butylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 42633269) is 6-[(4-tert-butylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[(4-tert-butylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for 6-[(4-tert-butylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is CC(C)(C)c1ccc(OCc2cccc3c2NC(C(=O)O)C2CC=CC32)cc1.
What is the InChIKey of 6-[(4-tert-butylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is AQHITPAIIHAPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-24(2,3)16-10-12-17(13-11-16)28-14-15-6-4-8-19-18-7-5-9-20(18)22(23(26)27)25-21(15)19/h4-8,10-13,18,20,22,25H,9,14H2,1-3H3,(H,26,27).
What are the key properties of 6-[(4-tert-butylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
6-[(4-tert-butylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 377.48 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-tert-butylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 42633269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).