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

C20H22N4O3 — CID 90655543

IUPACN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)quinoline-4-carboxamide
SMILESCOCCN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12
InChIInChI=1S/C20H22N4O3/c1-27-12-11-23(14-19(25)24-10-4-5-15(24)13-21)20(26)17-8-9-22-18-7-3-2-6-16(17)18/h2-3,6-9,15H,4-5,10-12,14H2,1H3/t15-/m0/s1
InChIKeyQIQBJVQENOLCBL-HNNXBMFYSA-N
MW366.42 g/mol
LogP1.84
Rot. Bonds6

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

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)quinoline-4-carboxamide (PubChem CID 90655543) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)quinoline-4-carboxamide
PubChem CID90655543
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)quinoline-4-carboxamide
SMILESCOCCN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12
InChIInChI=1S/C20H22N4O3/c1-27-12-11-23(14-19(25)24-10-4-5-15(24)13-21)20(26)17-8-9-22-18-7-3-2-6-16(17)18/h2-3,6-9,15H,4-5,10-12,14H2,1H3/t15-/m0/s1
InChIKeyQIQBJVQENOLCBL-HNNXBMFYSA-N
XLogP1.84
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.84
H-Bond Donors ≤ 50
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]-N-(2-methoxyethyl)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)quinoline-4-carboxamide (CID 90655543) is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)quinoline-4-carboxamide is COCCN(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-(2-methoxyethyl)quinoline-4-carboxamide?
The InChIKey is QIQBJVQENOLCBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-27-12-11-23(14-19(25)24-10-4-5-15(24)13-21)20(26)17-8-9-22-18-7-3-2-6-16(17)18/h2-3,6-9,15H,4-5,10-12,14H2,1H3/t15-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)quinoline-4-carboxamide?
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)quinoline-4-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 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]-N-(2-methoxyethyl)quinoline-4-carboxamide is sourced from PubChem (CID 90655543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).