N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-methylquinoline-4-carboxamide

C18H18N4O2 — CID 90655540

IUPACN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-methylquinoline-4-carboxamide
SMILESCN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12
InChIInChI=1S/C18H18N4O2/c1-21(12-17(23)22-10-4-5-13(22)11-19)18(24)15-8-9-20-16-7-3-2-6-14(15)16/h2-3,6-9,13H,4-5,10,12H2,1H3/t13-/m0/s1
InChIKeyNLIXCGBSWRSMCZ-ZDUSSCGKSA-N
MW322.37 g/mol
LogP1.82
Rot. Bonds3

About N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-methylquinoline-4-carboxamide

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-methylquinoline-4-carboxamide (PubChem CID 90655540) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-methylquinoline-4-carboxamide
PubChem CID90655540
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-methylquinoline-4-carboxamide
SMILESCN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12
InChIInChI=1S/C18H18N4O2/c1-21(12-17(23)22-10-4-5-13(22)11-19)18(24)15-8-9-20-16-7-3-2-6-14(15)16/h2-3,6-9,13H,4-5,10,12H2,1H3/t13-/m0/s1
InChIKeyNLIXCGBSWRSMCZ-ZDUSSCGKSA-N
XLogP1.82
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-methylquinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-methylquinoline-4-carboxamide (CID 90655540) is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-methylquinoline-4-carboxamide is CN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12.
What is the InChIKey of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-methylquinoline-4-carboxamide?
The InChIKey is NLIXCGBSWRSMCZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-21(12-17(23)22-10-4-5-13(22)11-19)18(24)15-8-9-20-16-7-3-2-6-14(15)16/h2-3,6-9,13H,4-5,10,12H2,1H3/t13-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-methylquinoline-4-carboxamide?
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-methylquinoline-4-carboxamide has a molecular weight of 322.37 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 90655540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).