4-[[8-fluoro-2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidine-1-carboxylic acid

C32H32FN3O3 — CID 69109966

IUPAC4-[[8-fluoro-2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidine-1-carboxylic acid
SMILESO=C(NCCCc1ccccc1)c1c(CC2CCN(C(=O)O)CC2)c(-c2ccccc2)nc2c(F)cccc12
InChIInChI=1S/C32H32FN3O3/c33-27-15-7-14-25-28(31(37)34-18-8-11-22-9-3-1-4-10-22)26(21-23-16-19-36(20-17-23)32(38)39)29(35-30(25)27)24-12-5-2-6-13-24/h1-7,9-10,12-15,23H,8,11,16-21H2,(H,34,37)(H,38,39)
InChIKeyPLLUKRBXERCLKP-UHFFFAOYSA-N
MW525.62 g/mol
LogP6.34
Rot. Bonds8

About 4-[[8-fluoro-2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidine-1-carboxylic acid

4-[[8-fluoro-2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidine-1-carboxylic acid (PubChem CID 69109966) has the molecular formula C32H32FN3O3 and a molecular weight of 525.62 g/mol. Its IUPAC name is 4-[[8-fluoro-2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[8-fluoro-2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidine-1-carboxylic acid
PubChem CID69109966
Molecular FormulaC32H32FN3O3
Molecular Weight525.62 g/mol
Exact Mass525.24
IUPAC Name4-[[8-fluoro-2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidine-1-carboxylic acid
SMILESO=C(NCCCc1ccccc1)c1c(CC2CCN(C(=O)O)CC2)c(-c2ccccc2)nc2c(F)cccc12
InChIInChI=1S/C32H32FN3O3/c33-27-15-7-14-25-28(31(37)34-18-8-11-22-9-3-1-4-10-22)26(21-23-16-19-36(20-17-23)32(38)39)29(35-30(25)27)24-12-5-2-6-13-24/h1-7,9-10,12-15,23H,8,11,16-21H2,(H,34,37)(H,38,39)
InChIKeyPLLUKRBXERCLKP-UHFFFAOYSA-N
XLogP6.34
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 56.34
H-Bond Donors ≤ 52
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 4-[[8-fluoro-2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[8-fluoro-2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidine-1-carboxylic acid (CID 69109966) is 4-[[8-fluoro-2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[8-fluoro-2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[8-fluoro-2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidine-1-carboxylic acid is O=C(NCCCc1ccccc1)c1c(CC2CCN(C(=O)O)CC2)c(-c2ccccc2)nc2c(F)cccc12.
What is the InChIKey of 4-[[8-fluoro-2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidine-1-carboxylic acid?
The InChIKey is PLLUKRBXERCLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O3/c33-27-15-7-14-25-28(31(37)34-18-8-11-22-9-3-1-4-10-22)26(21-23-16-19-36(20-17-23)32(38)39)29(35-30(25)27)24-12-5-2-6-13-24/h1-7,9-10,12-15,23H,8,11,16-21H2,(H,34,37)(H,38,39).
What are the key properties of 4-[[8-fluoro-2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidine-1-carboxylic acid?
4-[[8-fluoro-2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidine-1-carboxylic acid has a molecular weight of 525.62 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-fluoro-2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69109966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).