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

C42H40N4O4 — CID 4076977

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

N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 4076977) has the molecular formula C42H40N4O4 and a molecular weight of 664.81 g/mol. Its IUPAC name is N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• PubChem CID: 4076977
• Molecular Formula: C42H40N4O4
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.30
• IUPAC Name: N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• SMILES: CC1C(CN(Cc2ccccc2)Cc2ccccc2)OC(c2ccc(NC(=O)c3cnc4ccccc4n3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C42H40N4O4/c1-29-39(27-46(25-30-10-4-2-5-11-30)26-31-12-6-3-7-13-31)49-42(50-40(29)33-18-16-32(28-47)17-19-33)34-20-22-35(23-21-34)44-41(48)38-24-43-36-14-8-9-15-37(36)45-38/h2-24,29,39-40,42,47H,25-28H2,1H3,(H,44,48)
• InChIKey: QKQVNMFHIUGQTG-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (CID 4076977) is N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is CC1C(CN(Cc2ccccc2)Cc2ccccc2)OC(c2ccc(NC(=O)c3cnc4ccccc4n3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is QKQVNMFHIUGQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O4/c1-29-39(27-46(25-30-10-4-2-5-11-30)26-31-12-6-3-7-13-31)49-42(50-40(29)33-18-16-32(28-47)17-19-33)34-20-22-35(23-21-34)44-41(48)38-24-43-36-14-8-9-15-37(36)45-38/h2-24,29,39-40,42,47H,25-28H2,1H3,(H,44,48).

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

N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 664.81 g/mol, XLogP of 7.87, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 4076977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).