1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(4-morpholin-4-ylcyclohexyl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide

C33H38N6O4 — CID 67477748

IUPAC1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(4-morpholin-4-ylcyclohexyl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide
SMILESO=C(NCc1ccc2ncc(NC3CCC(N4CCOCC4)CC3)nc2c1)c1cccn([C@H](CO)c2ccccc2)c1=O
InChIInChI=1S/C33H38N6O4/c40-22-30(24-5-2-1-3-6-24)39-14-4-7-27(33(39)42)32(41)35-20-23-8-13-28-29(19-23)37-31(21-34-28)36-25-9-11-26(12-10-25)38-15-17-43-18-16-38/h1-8,13-14,19,21,25-26,30,40H,9-12,15-18,20,22H2,(H,35,41)(H,36,37)/t25?,26?,30-/m1/s1
InChIKeyJYFMICZHJHXKHE-GCPOPKDISA-N
MW582.71 g/mol
LogP3.36
Rot. Bonds9

About 1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(4-morpholin-4-ylcyclohexyl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide

1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(4-morpholin-4-ylcyclohexyl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 67477748) has the molecular formula C33H38N6O4 and a molecular weight of 582.71 g/mol. Its IUPAC name is 1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(4-morpholin-4-ylcyclohexyl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(4-morpholin-4-ylcyclohexyl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide
PubChem CID67477748
Molecular FormulaC33H38N6O4
Molecular Weight582.71 g/mol
Exact Mass582.30
IUPAC Name1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(4-morpholin-4-ylcyclohexyl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide
SMILESO=C(NCc1ccc2ncc(NC3CCC(N4CCOCC4)CC3)nc2c1)c1cccn([C@H](CO)c2ccccc2)c1=O
InChIInChI=1S/C33H38N6O4/c40-22-30(24-5-2-1-3-6-24)39-14-4-7-27(33(39)42)32(41)35-20-23-8-13-28-29(19-23)37-31(21-34-28)36-25-9-11-26(12-10-25)38-15-17-43-18-16-38/h1-8,13-14,19,21,25-26,30,40H,9-12,15-18,20,22H2,(H,35,41)(H,36,37)/t25?,26?,30-/m1/s1
InChIKeyJYFMICZHJHXKHE-GCPOPKDISA-N
XLogP3.36
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.71
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(4-morpholin-4-ylcyclohexyl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(4-morpholin-4-ylcyclohexyl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide (CID 67477748) is 1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(4-morpholin-4-ylcyclohexyl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(4-morpholin-4-ylcyclohexyl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(4-morpholin-4-ylcyclohexyl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide is O=C(NCc1ccc2ncc(NC3CCC(N4CCOCC4)CC3)nc2c1)c1cccn([C@H](CO)c2ccccc2)c1=O.
What is the InChIKey of 1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(4-morpholin-4-ylcyclohexyl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is JYFMICZHJHXKHE-GCPOPKDISA-N. The full InChI is InChI=1S/C33H38N6O4/c40-22-30(24-5-2-1-3-6-24)39-14-4-7-27(33(39)42)32(41)35-20-23-8-13-28-29(19-23)37-31(21-34-28)36-25-9-11-26(12-10-25)38-15-17-43-18-16-38/h1-8,13-14,19,21,25-26,30,40H,9-12,15-18,20,22H2,(H,35,41)(H,36,37)/t25?,26?,30-/m1/s1.
What are the key properties of 1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(4-morpholin-4-ylcyclohexyl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide?
1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(4-morpholin-4-ylcyclohexyl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 582.71 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(4-morpholin-4-ylcyclohexyl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 67477748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).