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

C21H26N6O — CID 137423766

IUPACN-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(3R)-1-methylpyrrolidin-3-yl]acetamide
SMILESC[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)C[C@H]1CCN(C)C1
InChIInChI=1S/C21H26N6O/c1-14-11-27(13-17(14)25-19(28)9-15-5-8-26(2)12-15)18-4-3-16(10-22)20-21(18)24-7-6-23-20/h3-4,6-7,14-15,17H,5,8-9,11-13H2,1-2H3,(H,25,28)/t14-,15-,17+/m1/s1
InChIKeyHZLZXAGYGYZLRU-INMHGKMJSA-N
MW378.48 g/mol
LogP1.78
Rot. Bonds4

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

N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(3R)-1-methylpyrrolidin-3-yl]acetamide (PubChem CID 137423766) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(3R)-1-methylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(3R)-1-methylpyrrolidin-3-yl]acetamide
PubChem CID137423766
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC NameN-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(3R)-1-methylpyrrolidin-3-yl]acetamide
SMILESC[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)C[C@H]1CCN(C)C1
InChIInChI=1S/C21H26N6O/c1-14-11-27(13-17(14)25-19(28)9-15-5-8-26(2)12-15)18-4-3-16(10-22)20-21(18)24-7-6-23-20/h3-4,6-7,14-15,17H,5,8-9,11-13H2,1-2H3,(H,25,28)/t14-,15-,17+/m1/s1
InChIKeyHZLZXAGYGYZLRU-INMHGKMJSA-N
XLogP1.78
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(3R)-1-methylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(3R)-1-methylpyrrolidin-3-yl]acetamide (CID 137423766) is N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(3R)-1-methylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(3R)-1-methylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(3R)-1-methylpyrrolidin-3-yl]acetamide is C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)C[C@H]1CCN(C)C1.
What is the InChIKey of N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(3R)-1-methylpyrrolidin-3-yl]acetamide?
The InChIKey is HZLZXAGYGYZLRU-INMHGKMJSA-N. The full InChI is InChI=1S/C21H26N6O/c1-14-11-27(13-17(14)25-19(28)9-15-5-8-26(2)12-15)18-4-3-16(10-22)20-21(18)24-7-6-23-20/h3-4,6-7,14-15,17H,5,8-9,11-13H2,1-2H3,(H,25,28)/t14-,15-,17+/m1/s1.
What are the key properties of N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(3R)-1-methylpyrrolidin-3-yl]acetamide?
N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(3R)-1-methylpyrrolidin-3-yl]acetamide has a molecular weight of 378.48 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(3R)-1-methylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 137423766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).