N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide;hydrochloride

C18H19ClN4O3 — CID 71667228

IUPACN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide;hydrochloride
SMILESCc1nc2ccccc2c(C(=O)NCC(=O)N2CCC[C@H]2C#N)c1O.Cl
InChIInChI=1S/C18H18N4O3.ClH/c1-11-17(24)16(13-6-2-3-7-14(13)21-11)18(25)20-10-15(23)22-8-4-5-12(22)9-19;/h2-3,6-7,12,24H,4-5,8,10H2,1H3,(H,20,25);1H/t12-;/m0./s1
InChIKeyFWNZLEZSVSXAPD-YDALLXLXSA-N
MW374.83 g/mol
LogP1.91
Rot. Bonds3

About N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide;hydrochloride

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide;hydrochloride (PubChem CID 71667228) has the molecular formula C18H19ClN4O3 and a molecular weight of 374.83 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide;hydrochloride
PubChem CID71667228
Molecular FormulaC18H19ClN4O3
Molecular Weight374.83 g/mol
Exact Mass374.11
IUPAC NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide;hydrochloride
SMILESCc1nc2ccccc2c(C(=O)NCC(=O)N2CCC[C@H]2C#N)c1O.Cl
InChIInChI=1S/C18H18N4O3.ClH/c1-11-17(24)16(13-6-2-3-7-14(13)21-11)18(25)20-10-15(23)22-8-4-5-12(22)9-19;/h2-3,6-7,12,24H,4-5,8,10H2,1H3,(H,20,25);1H/t12-;/m0./s1
InChIKeyFWNZLEZSVSXAPD-YDALLXLXSA-N
XLogP1.91
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-5-yl]tin
CID 155667779
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 71667510
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 78145412
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
8-chloro-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 78145350
N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride
CID 70120599
1-[2-[[1-(1,5-dimethyl-2-phenylimidazol-4-yl)-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 69112199
N-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]benzamide
CID 11667534
N'-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]butanediamide
CID 70691902
(2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 66762942
6-(3-aminopropoxy)-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinazoline-4-carboxamide
CID 166472459
N-methylmethanamine;(2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile
CID 66763203

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide;hydrochloride?
The IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide;hydrochloride (CID 71667228) is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide;hydrochloride is Cc1nc2ccccc2c(C(=O)NCC(=O)N2CCC[C@H]2C#N)c1O.Cl.
What is the InChIKey of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide;hydrochloride?
The InChIKey is FWNZLEZSVSXAPD-YDALLXLXSA-N. The full InChI is InChI=1S/C18H18N4O3.ClH/c1-11-17(24)16(13-6-2-3-7-14(13)21-11)18(25)20-10-15(23)22-8-4-5-12(22)9-19;/h2-3,6-7,12,24H,4-5,8,10H2,1H3,(H,20,25);1H/t12-;/m0./s1.
What are the key properties of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide;hydrochloride?
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide;hydrochloride has a molecular weight of 374.83 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide;hydrochloride is sourced from PubChem (CID 71667228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).