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

C29H32N6O3 — CID 67477929

IUPAC1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(1-methylpiperidin-4-yl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide
SMILESCN1CCC(Nc2cnc3ccc(CNC(=O)c4cccn([C@H](CO)c5ccccc5)c4=O)cc3n2)CC1
InChIInChI=1S/C29H32N6O3/c1-34-14-11-22(12-15-34)32-27-18-30-24-10-9-20(16-25(24)33-27)17-31-28(37)23-8-5-13-35(29(23)38)26(19-36)21-6-3-2-4-7-21/h2-10,13,16,18,22,26,36H,11-12,14-15,17,19H2,1H3,(H,31,37)(H,32,33)/t26-/m1/s1
InChIKeyIBUFLBXPTOYUPB-AREMUKBSSA-N
MW512.61 g/mol
LogP2.81
Rot. Bonds8

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

1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(1-methylpiperidin-4-yl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 67477929) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(1-methylpiperidin-4-yl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(1-methylpiperidin-4-yl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide
PubChem CID67477929
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(1-methylpiperidin-4-yl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide
SMILESCN1CCC(Nc2cnc3ccc(CNC(=O)c4cccn([C@H](CO)c5ccccc5)c4=O)cc3n2)CC1
InChIInChI=1S/C29H32N6O3/c1-34-14-11-22(12-15-34)32-27-18-30-24-10-9-20(16-25(24)33-27)17-31-28(37)23-8-5-13-35(29(23)38)26(19-36)21-6-3-2-4-7-21/h2-10,13,16,18,22,26,36H,11-12,14-15,17,19H2,1H3,(H,31,37)(H,32,33)/t26-/m1/s1
InChIKeyIBUFLBXPTOYUPB-AREMUKBSSA-N
XLogP2.81
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(1-methylpiperidin-4-yl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(1-methylpiperidin-4-yl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide (CID 67477929) is 1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(1-methylpiperidin-4-yl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(1-methylpiperidin-4-yl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(1-methylpiperidin-4-yl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide is CN1CCC(Nc2cnc3ccc(CNC(=O)c4cccn([C@H](CO)c5ccccc5)c4=O)cc3n2)CC1.
What is the InChIKey of 1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(1-methylpiperidin-4-yl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is IBUFLBXPTOYUPB-AREMUKBSSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-34-14-11-22(12-15-34)32-27-18-30-24-10-9-20(16-25(24)33-27)17-31-28(37)23-8-5-13-35(29(23)38)26(19-36)21-6-3-2-4-7-21/h2-10,13,16,18,22,26,36H,11-12,14-15,17,19H2,1H3,(H,31,37)(H,32,33)/t26-/m1/s1.
What are the key properties of 1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(1-methylpiperidin-4-yl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide?
1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(1-methylpiperidin-4-yl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-hydroxy-1-phenylethyl]-N-[[3-[(1-methylpiperidin-4-yl)amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 67477929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).