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

C18H18N4O3 — CID 71655556

IUPACN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide
SMILESCc1nc2ccccc2c(C(=O)NCC(=O)N2CCC[C@H]2C#N)c1O
InChIInChI=1S/C18H18N4O3/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)/t12-/m0/s1
InChIKeyQPYHHKIZAVGBJJ-LBPRGKRZSA-N
MW338.37 g/mol
LogP1.49
Rot. Bonds3

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

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide (PubChem CID 71655556) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide
PubChem CID71655556
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide
SMILESCc1nc2ccccc2c(C(=O)NCC(=O)N2CCC[C@H]2C#N)c1O
InChIInChI=1S/C18H18N4O3/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)/t12-/m0/s1
InChIKeyQPYHHKIZAVGBJJ-LBPRGKRZSA-N
XLogP1.49
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide (CID 71655556) is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide is Cc1nc2ccccc2c(C(=O)NCC(=O)N2CCC[C@H]2C#N)c1O.
What is the InChIKey of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide?
The InChIKey is QPYHHKIZAVGBJJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N4O3/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)/t12-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide?
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 1.49, 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 is sourced from PubChem (CID 71655556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).