1-(6-hexyl-4-phenylquinolin-2-yl)pyrrolidine-3-carboxylic acid

C26H30N2O2 — CID 168793922

IUPAC1-(6-hexyl-4-phenylquinolin-2-yl)pyrrolidine-3-carboxylic acid
SMILESCCCCCCc1ccc2nc(N3CCC(C(=O)O)C3)cc(-c3ccccc3)c2c1
InChIInChI=1S/C26H30N2O2/c1-2-3-4-6-9-19-12-13-24-23(16-19)22(20-10-7-5-8-11-20)17-25(27-24)28-15-14-21(18-28)26(29)30/h5,7-8,10-13,16-17,21H,2-4,6,9,14-15,18H2,1H3,(H,29,30)
InChIKeyNNUMWPOSFDEIHC-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.94
Rot. Bonds8

About 1-(6-hexyl-4-phenylquinolin-2-yl)pyrrolidine-3-carboxylic acid

1-(6-hexyl-4-phenylquinolin-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 168793922) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-(6-hexyl-4-phenylquinolin-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-hexyl-4-phenylquinolin-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID168793922
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name1-(6-hexyl-4-phenylquinolin-2-yl)pyrrolidine-3-carboxylic acid
SMILESCCCCCCc1ccc2nc(N3CCC(C(=O)O)C3)cc(-c3ccccc3)c2c1
InChIInChI=1S/C26H30N2O2/c1-2-3-4-6-9-19-12-13-24-23(16-19)22(20-10-7-5-8-11-20)17-25(27-24)28-15-14-21(18-28)26(29)30/h5,7-8,10-13,16-17,21H,2-4,6,9,14-15,18H2,1H3,(H,29,30)
InChIKeyNNUMWPOSFDEIHC-UHFFFAOYSA-N
XLogP5.94
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-hexyl-4-phenylquinolin-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(6-hexyl-4-phenylquinolin-2-yl)pyrrolidine-3-carboxylic acid (CID 168793922) is 1-(6-hexyl-4-phenylquinolin-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-hexyl-4-phenylquinolin-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(6-hexyl-4-phenylquinolin-2-yl)pyrrolidine-3-carboxylic acid is CCCCCCc1ccc2nc(N3CCC(C(=O)O)C3)cc(-c3ccccc3)c2c1.
What is the InChIKey of 1-(6-hexyl-4-phenylquinolin-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is NNUMWPOSFDEIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-2-3-4-6-9-19-12-13-24-23(16-19)22(20-10-7-5-8-11-20)17-25(27-24)28-15-14-21(18-28)26(29)30/h5,7-8,10-13,16-17,21H,2-4,6,9,14-15,18H2,1H3,(H,29,30).
What are the key properties of 1-(6-hexyl-4-phenylquinolin-2-yl)pyrrolidine-3-carboxylic acid?
1-(6-hexyl-4-phenylquinolin-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 402.54 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hexyl-4-phenylquinolin-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168793922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).