N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)quinoline-4-carboxamide

C22H26N4O2 — CID 90655544

IUPACN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)quinoline-4-carboxamide
SMILESCC(C)CCN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12
InChIInChI=1S/C22H26N4O2/c1-16(2)10-13-25(15-21(27)26-12-5-6-17(26)14-23)22(28)19-9-11-24-20-8-4-3-7-18(19)20/h3-4,7-9,11,16-17H,5-6,10,12-13,15H2,1-2H3/t17-/m0/s1
InChIKeyWLKJRDDXFQEKNZ-KRWDZBQOSA-N
MW378.48 g/mol
LogP3.24
Rot. Bonds6

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

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)quinoline-4-carboxamide (PubChem CID 90655544) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)quinoline-4-carboxamide
PubChem CID90655544
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)quinoline-4-carboxamide
SMILESCC(C)CCN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12
InChIInChI=1S/C22H26N4O2/c1-16(2)10-13-25(15-21(27)26-12-5-6-17(26)14-23)22(28)19-9-11-24-20-8-4-3-7-18(19)20/h3-4,7-9,11,16-17H,5-6,10,12-13,15H2,1-2H3/t17-/m0/s1
InChIKeyWLKJRDDXFQEKNZ-KRWDZBQOSA-N
XLogP3.24
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.24
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-(3-methylbutyl)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)quinoline-4-carboxamide (CID 90655544) is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)quinoline-4-carboxamide is CC(C)CCN(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-(3-methylbutyl)quinoline-4-carboxamide?
The InChIKey is WLKJRDDXFQEKNZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-16(2)10-13-25(15-21(27)26-12-5-6-17(26)14-23)22(28)19-9-11-24-20-8-4-3-7-18(19)20/h3-4,7-9,11,16-17H,5-6,10,12-13,15H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)quinoline-4-carboxamide?
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)quinoline-4-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 3.24, 6 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-(3-methylbutyl)quinoline-4-carboxamide is sourced from PubChem (CID 90655544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).