3-(5-naphthalen-1-yl-3-pyridinyl)-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C32H38N4O4 — CID 10602590

IUPAC3-(5-naphthalen-1-yl-3-pyridinyl)-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccc3ccccc23)c1
InChIInChI=1S/C32H38N4O4/c37-30(11-10-22-12-14-33-15-13-22)36-16-4-7-24(21-36)32(40)35-29(18-31(38)39)26-17-25(19-34-20-26)28-9-3-6-23-5-1-2-8-27(23)28/h1-3,5-6,8-9,17,19-20,22,24,29,33H,4,7,10-16,18,21H2,(H,35,40)(H,38,39)
InChIKeyJDHLZTCLPIQCRV-UHFFFAOYSA-N
MW542.68 g/mol
LogP4.55
Rot. Bonds9

About 3-(5-naphthalen-1-yl-3-pyridinyl)-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

3-(5-naphthalen-1-yl-3-pyridinyl)-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 10602590) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is 3-(5-naphthalen-1-yl-3-pyridinyl)-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(5-naphthalen-1-yl-3-pyridinyl)-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID10602590
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC Name3-(5-naphthalen-1-yl-3-pyridinyl)-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccc3ccccc23)c1
InChIInChI=1S/C32H38N4O4/c37-30(11-10-22-12-14-33-15-13-22)36-16-4-7-24(21-36)32(40)35-29(18-31(38)39)26-17-25(19-34-20-26)28-9-3-6-23-5-1-2-8-27(23)28/h1-3,5-6,8-9,17,19-20,22,24,29,33H,4,7,10-16,18,21H2,(H,35,40)(H,38,39)
InChIKeyJDHLZTCLPIQCRV-UHFFFAOYSA-N
XLogP4.55
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-naphthalen-1-yl-3-pyridinyl)-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(5-naphthalen-1-yl-3-pyridinyl)-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 10602590) is 3-(5-naphthalen-1-yl-3-pyridinyl)-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(5-naphthalen-1-yl-3-pyridinyl)-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(5-naphthalen-1-yl-3-pyridinyl)-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccc3ccccc23)c1.
What is the InChIKey of 3-(5-naphthalen-1-yl-3-pyridinyl)-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is JDHLZTCLPIQCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4/c37-30(11-10-22-12-14-33-15-13-22)36-16-4-7-24(21-36)32(40)35-29(18-31(38)39)26-17-25(19-34-20-26)28-9-3-6-23-5-1-2-8-27(23)28/h1-3,5-6,8-9,17,19-20,22,24,29,33H,4,7,10-16,18,21H2,(H,35,40)(H,38,39).
What are the key properties of 3-(5-naphthalen-1-yl-3-pyridinyl)-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
3-(5-naphthalen-1-yl-3-pyridinyl)-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 542.68 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-naphthalen-1-yl-3-pyridinyl)-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10602590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).