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

C48H44N4O4 — CID 3504747

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

N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide (PubChem CID 3504747) has the molecular formula C48H44N4O4 and a molecular weight of 740.90 g/mol. Its IUPAC name is N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
• PubChem CID: 3504747
• Molecular Formula: C48H44N4O4
• Molecular Weight: 740.90 g/mol
• Exact Mass: 740.34
• IUPAC Name: N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
• SMILES: O=C(NCc1cccc(-c2cccc(C3OC(CN(Cc4ccccc4)Cc4ccccc4)CC(c4ccc(CO)cc4)O3)c2)c1)c1cnc2ccccc2n1
• InChI: InChI=1S/C48H44N4O4/c53-33-36-21-23-38(24-22-36)46-27-42(32-52(30-34-11-3-1-4-12-34)31-35-13-5-2-6-14-35)55-48(56-46)41-18-10-17-40(26-41)39-16-9-15-37(25-39)28-50-47(54)45-29-49-43-19-7-8-20-44(43)51-45/h1-26,29,42,46,48,53H,27-28,30-33H2,(H,50,54)
• InChIKey: UETMMSZBNXBDBL-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.90
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide (CID 3504747) is N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide is O=C(NCc1cccc(-c2cccc(C3OC(CN(Cc4ccccc4)Cc4ccccc4)CC(c4ccc(CO)cc4)O3)c2)c1)c1cnc2ccccc2n1.

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

The InChIKey is UETMMSZBNXBDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N4O4/c53-33-36-21-23-38(24-22-36)46-27-42(32-52(30-34-11-3-1-4-12-34)31-35-13-5-2-6-14-35)55-48(56-46)41-18-10-17-40(26-41)39-16-9-15-37(25-39)28-50-47(54)45-29-49-43-19-7-8-20-44(43)51-45/h1-26,29,42,46,48,53H,27-28,30-33H2,(H,50,54).

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

N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide has a molecular weight of 740.90 g/mol, XLogP of 8.97, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 3504747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).