N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide

C36H37N5O4 — CID 4102930

About N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide

N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 4102930) has the molecular formula C36H37N5O4 and a molecular weight of 603.72 g/mol. Its IUPAC name is N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• PubChem CID: 4102930
• Molecular Formula: C36H37N5O4
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.28
• IUPAC Name: N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• SMILES: CC1C(CN(C)CCc2ccccn2)OC(c2ccc(NC(=O)c3cnc4ccccc4n3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C36H37N5O4/c1-24-33(22-41(2)20-18-28-7-5-6-19-37-28)44-36(45-34(24)26-12-10-25(23-42)11-13-26)27-14-16-29(17-15-27)39-35(43)32-21-38-30-8-3-4-9-31(30)40-32/h3-17,19,21,24,33-34,36,42H,18,20,22-23H2,1-2H3,(H,39,43)
• InChIKey: NKJUCOCVFHFNMT-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (CID 4102930) is N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is CC1C(CN(C)CCc2ccccn2)OC(c2ccc(NC(=O)c3cnc4ccccc4n3)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The InChIKey is NKJUCOCVFHFNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O4/c1-24-33(22-41(2)20-18-28-7-5-6-19-37-28)44-36(45-34(24)26-12-10-25(23-42)11-13-26)27-14-16-29(17-15-27)39-35(43)32-21-38-30-8-3-4-9-31(30)40-32/h3-17,19,21,24,33-34,36,42H,18,20,22-23H2,1-2H3,(H,39,43).

What are the key properties of N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 603.72 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 4102930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).