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

C21H24N4O4 — CID 68843400

IUPAC1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESN#Cc1cc(C(=O)C2CC2)c(CN2CCCC2=O)nc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H24N4O4/c22-11-15-10-16(19(27)13-3-4-13)17(12-25-7-1-2-18(25)26)23-20(15)24-8-5-14(6-9-24)21(28)29/h10,13-14H,1-9,12H2,(H,28,29)
InChIKeyKGCQLSSWSPNJFF-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.97
Rot. Bonds6

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

1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 68843400) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID68843400
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESN#Cc1cc(C(=O)C2CC2)c(CN2CCCC2=O)nc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H24N4O4/c22-11-15-10-16(19(27)13-3-4-13)17(12-25-7-1-2-18(25)26)23-20(15)24-8-5-14(6-9-24)21(28)29/h10,13-14H,1-9,12H2,(H,28,29)
InChIKeyKGCQLSSWSPNJFF-UHFFFAOYSA-N
XLogP1.97
TPSA114.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.97
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-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 68843400) is 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid is N#Cc1cc(C(=O)C2CC2)c(CN2CCCC2=O)nc1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is KGCQLSSWSPNJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c22-11-15-10-16(19(27)13-3-4-13)17(12-25-7-1-2-18(25)26)23-20(15)24-8-5-14(6-9-24)21(28)29/h10,13-14H,1-9,12H2,(H,28,29).
What are the key properties of 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 1.97, 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-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68843400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).