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

C41H40N4O4 — CID 4089800

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

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide (PubChem CID 4089800) has the molecular formula C41H40N4O4 and a molecular weight of 652.80 g/mol. Its IUPAC name is N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
• PubChem CID: 4089800
• Molecular Formula: C41H40N4O4
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.30
• IUPAC Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
• SMILES: CC(c1ccc2ccccc2c1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)c3cnc4ccccc4n3)cc2)O1
• InChI: InChI=1S/C41H40N4O4/c1-27(33-20-19-30-7-3-4-8-34(30)21-33)45(2)25-35-22-39(31-15-13-29(26-46)14-16-31)49-41(48-35)32-17-11-28(12-18-32)23-43-40(47)38-24-42-36-9-5-6-10-37(36)44-38/h3-21,24,27,35,39,41,46H,22-23,25-26H2,1-2H3,(H,43,47)
• InChIKey: NIICICKEZOMGEY-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide (CID 4089800) is N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide is CC(c1ccc2ccccc2c1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)c3cnc4ccccc4n3)cc2)O1.

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

The InChIKey is NIICICKEZOMGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O4/c1-27(33-20-19-30-7-3-4-8-34(30)21-33)45(2)25-35-22-39(31-15-13-29(26-46)14-16-31)49-41(48-35)32-17-11-28(12-18-32)23-43-40(47)38-24-42-36-9-5-6-10-37(36)44-38/h3-21,24,27,35,39,41,46H,22-23,25-26H2,1-2H3,(H,43,47).

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

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide has a molecular weight of 652.80 g/mol, XLogP of 7.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 4089800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).