3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

C22H32N4O4 — CID 10549838

IUPAC3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1
InChIInChI=1S/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29)
InChIKeyABNXKGFLZFSILK-UHFFFAOYSA-N
MW416.52 g/mol
LogP1.73
Rot. Bonds8

About 3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 10549838) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID10549838
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1
InChIInChI=1S/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29)
InChIKeyABNXKGFLZFSILK-UHFFFAOYSA-N
XLogP1.73
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (CID 10549838) is 3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1.
What is the InChIKey of 3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is ABNXKGFLZFSILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29).
What are the key properties of 3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 416.52 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 10549838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).