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

C18H18N4O2 — CID 71667081

IUPACN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-methylquinoline-4-carboxamide
SMILESCc1cc(C(=O)NCC(=O)N2CCC[C@H]2C#N)c2ccccc2n1
InChIInChI=1S/C18H18N4O2/c1-12-9-15(14-6-2-3-7-16(14)21-12)18(24)20-11-17(23)22-8-4-5-13(22)10-19/h2-3,6-7,9,13H,4-5,8,11H2,1H3,(H,20,24)/t13-/m0/s1
InChIKeyXTSOTMGJBJQAAZ-ZDUSSCGKSA-N
MW322.37 g/mol
LogP1.79
Rot. Bonds3

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

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-methylquinoline-4-carboxamide (PubChem CID 71667081) 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]-2-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-methylquinoline-4-carboxamide
PubChem CID71667081
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-methylquinoline-4-carboxamide
SMILESCc1cc(C(=O)NCC(=O)N2CCC[C@H]2C#N)c2ccccc2n1
InChIInChI=1S/C18H18N4O2/c1-12-9-15(14-6-2-3-7-16(14)21-12)18(24)20-11-17(23)22-8-4-5-13(22)10-19/h2-3,6-7,9,13H,4-5,8,11H2,1H3,(H,20,24)/t13-/m0/s1
InChIKeyXTSOTMGJBJQAAZ-ZDUSSCGKSA-N
XLogP1.79
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-methylquinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-methylquinoline-4-carboxamide (CID 71667081) is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-methylquinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-methylquinoline-4-carboxamide is Cc1cc(C(=O)NCC(=O)N2CCC[C@H]2C#N)c2ccccc2n1.
What is the InChIKey of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-methylquinoline-4-carboxamide?
The InChIKey is XTSOTMGJBJQAAZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-12-9-15(14-6-2-3-7-16(14)21-12)18(24)20-11-17(23)22-8-4-5-13(22)10-19/h2-3,6-7,9,13H,4-5,8,11H2,1H3,(H,20,24)/t13-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-methylquinoline-4-carboxamide?
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-methylquinoline-4-carboxamide has a molecular weight of 322.37 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 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]-2-methylquinoline-4-carboxamide is sourced from PubChem (CID 71667081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).