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

C38H38N4O4 — CID 4608883

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

N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide (PubChem CID 4608883) has the molecular formula C38H38N4O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
• PubChem CID: 4608883
• Molecular Formula: C38H38N4O4
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.29
• IUPAC Name: N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
• SMILES: C=CCN(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)c3cnc4ccccc4n3)cc2)O1
• InChI: InChI=1S/C38H38N4O4/c1-3-20-42(2)24-31-21-36(28-14-12-26(25-43)13-15-28)46-38(45-31)29-18-16-27(17-19-29)32-9-5-4-8-30(32)22-40-37(44)35-23-39-33-10-6-7-11-34(33)41-35/h3-19,23,31,36,38,43H,1,20-22,24-25H2,2H3,(H,40,44)
• InChIKey: XUVDDTKODLOSDN-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide (CID 4608883) is N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide is C=CCN(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)c3cnc4ccccc4n3)cc2)O1.

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

The InChIKey is XUVDDTKODLOSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O4/c1-3-20-42(2)24-31-21-36(28-14-12-26(25-43)13-15-28)46-38(45-31)29-18-16-27(17-19-29)32-9-5-4-8-30(32)22-40-37(44)35-23-39-33-10-6-7-11-34(33)41-35/h3-19,23,31,36,38,43H,1,20-22,24-25H2,2H3,(H,40,44).

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

N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide has a molecular weight of 614.75 g/mol, XLogP of 6.38, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 4608883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).