1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopiperidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid

C22H26N4O4 — CID 68842827

IUPAC1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopiperidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESN#Cc1cc(C(=O)C2CC2)c(CN2CCCCC2=O)nc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C22H26N4O4/c23-12-16-11-17(20(28)14-4-5-14)18(13-26-8-2-1-3-19(26)27)24-21(16)25-9-6-15(7-10-25)22(29)30/h11,14-15H,1-10,13H2,(H,29,30)
InChIKeyTXTYFTCACAYQNS-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.36
Rot. Bonds6

About 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopiperidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopiperidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 68842827) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopiperidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopiperidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID68842827
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopiperidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESN#Cc1cc(C(=O)C2CC2)c(CN2CCCCC2=O)nc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C22H26N4O4/c23-12-16-11-17(20(28)14-4-5-14)18(13-26-8-2-1-3-19(26)27)24-21(16)25-9-6-15(7-10-25)22(29)30/h11,14-15H,1-10,13H2,(H,29,30)
InChIKeyTXTYFTCACAYQNS-UHFFFAOYSA-N
XLogP2.36
TPSA114.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopiperidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopiperidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 68842827) is 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopiperidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopiperidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopiperidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid is N#Cc1cc(C(=O)C2CC2)c(CN2CCCCC2=O)nc1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopiperidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is TXTYFTCACAYQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c23-12-16-11-17(20(28)14-4-5-14)18(13-26-8-2-1-3-19(26)27)24-21(16)25-9-6-15(7-10-25)22(29)30/h11,14-15H,1-10,13H2,(H,29,30).
What are the key properties of 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopiperidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopiperidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 410.47 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopiperidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68842827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).