N-[(3S)-2-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-1-methylpyrrolidin-3-yl]acetamide

C21H26N6O — CID 169081352

IUPACN-[(3S)-2-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-1-methylpyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(C)C1[C@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1C
InChIInChI=1S/C21H26N6O/c1-13-11-27(12-16(13)21-17(25-14(2)28)6-9-26(21)3)18-5-4-15(10-22)19-20(18)24-8-7-23-19/h4-5,7-8,13,16-17,21H,6,9,11-12H2,1-3H3,(H,25,28)/t13-,16-,17-,21?/m0/s1
InChIKeyTWYJSQUSQWKVML-SWZCORNBSA-N
MW378.48 g/mol
LogP1.78
Rot. Bonds3

About N-[(3S)-2-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-1-methylpyrrolidin-3-yl]acetamide

N-[(3S)-2-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-1-methylpyrrolidin-3-yl]acetamide (PubChem CID 169081352) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[(3S)-2-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-1-methylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-2-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-1-methylpyrrolidin-3-yl]acetamide
PubChem CID169081352
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC NameN-[(3S)-2-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-1-methylpyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(C)C1[C@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1C
InChIInChI=1S/C21H26N6O/c1-13-11-27(12-16(13)21-17(25-14(2)28)6-9-26(21)3)18-5-4-15(10-22)19-20(18)24-8-7-23-19/h4-5,7-8,13,16-17,21H,6,9,11-12H2,1-3H3,(H,25,28)/t13-,16-,17-,21?/m0/s1
InChIKeyTWYJSQUSQWKVML-SWZCORNBSA-N
XLogP1.78
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(3S)-1-methylpyrrolidin-3-yl]acetamide
CID 137423816
N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(3R)-1-methylpyrrolidin-3-yl]acetamide
CID 137423766
N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetamide
CID 137423882
N-[1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(4-fluoropiperidin-4-yl)acetamide
CID 137424899
8-[(3R,4R)-3-[[1-hydroxy-2-(1-methylpiperidin-3-yl)ethyl]amino]-4-methylpyrrolidin-1-yl]quinoxaline-5-carbonitrile
CID 155297123
1-(8-cyanoquinoxalin-5-yl)-5-methyl-N-(1-methylpiperidin-3-yl)piperidine-3-carboxamide
CID 129241249
(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-fluoropyrrolidine-3-carboxylic acid
CID 162471317
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]cyclopentanecarboxamide
CID 166764754
4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-2-carboxylic acid
CID 137423960
2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetamide
CID 129241344
N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1,4-dimethylpiperidin-4-yl)acetamide;bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1-methylpyrrolidin-3-yl)acetamide);N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide;methane
CID 158490469
4-(8-cyanoquinoxalin-5-yl)-6-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]morpholine-2-carboxamide
CID 146329149

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-1-methylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-2-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-1-methylpyrrolidin-3-yl]acetamide (CID 169081352) is N-[(3S)-2-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-1-methylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-2-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-1-methylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-2-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-1-methylpyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(C)C1[C@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1C.
What is the InChIKey of N-[(3S)-2-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-1-methylpyrrolidin-3-yl]acetamide?
The InChIKey is TWYJSQUSQWKVML-SWZCORNBSA-N. The full InChI is InChI=1S/C21H26N6O/c1-13-11-27(12-16(13)21-17(25-14(2)28)6-9-26(21)3)18-5-4-15(10-22)19-20(18)24-8-7-23-19/h4-5,7-8,13,16-17,21H,6,9,11-12H2,1-3H3,(H,25,28)/t13-,16-,17-,21?/m0/s1.
What are the key properties of N-[(3S)-2-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-1-methylpyrrolidin-3-yl]acetamide?
N-[(3S)-2-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-1-methylpyrrolidin-3-yl]acetamide has a molecular weight of 378.48 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-1-methylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 169081352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).