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

C47H44N4O4 — CID 5190094

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

N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide (PubChem CID 5190094) has the molecular formula C47H44N4O4 and a molecular weight of 728.89 g/mol. Its IUPAC name is N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
• PubChem CID: 5190094
• Molecular Formula: C47H44N4O4
• Molecular Weight: 728.89 g/mol
• Exact Mass: 728.34
• IUPAC Name: N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
• SMILES: CC(c1ccc2ccccc2c1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)c4cnc5ccccc5n4)c3)c2)O1
• InChI: InChI=1S/C47H44N4O4/c1-31(36-22-21-34-10-3-4-11-38(34)24-36)51(2)29-41-26-45(35-19-17-32(30-52)18-20-35)55-47(54-41)40-14-8-13-39(25-40)37-12-7-9-33(23-37)27-49-46(53)44-28-48-42-15-5-6-16-43(42)50-44/h3-25,28,31,41,45,47,52H,26-27,29-30H2,1-2H3,(H,49,53)
• InChIKey: YVVYHGBJXJQLKQ-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.89
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide (CID 5190094) is N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide is CC(c1ccc2ccccc2c1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)c4cnc5ccccc5n4)c3)c2)O1.

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

The InChIKey is YVVYHGBJXJQLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N4O4/c1-31(36-22-21-34-10-3-4-11-38(34)24-36)51(2)29-41-26-45(35-19-17-32(30-52)18-20-35)55-47(54-41)40-14-8-13-39(25-40)37-12-7-9-33(23-37)27-49-46(53)44-28-48-42-15-5-6-16-43(42)50-44/h3-25,28,31,41,45,47,52H,26-27,29-30H2,1-2H3,(H,49,53).

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

N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide has a molecular weight of 728.89 g/mol, XLogP of 9.11, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 5190094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).