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

C38H37N3O4 — CID 4596652

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

N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (PubChem CID 4596652) has the molecular formula C38H37N3O4 and a molecular weight of 599.73 g/mol. Its IUPAC name is N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 4596652
• Molecular Formula: C38H37N3O4
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.28
• IUPAC Name: N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(C2OC(CN(Cc3ccccc3)Cc3ccccc3)CC(c3ccc(CO)cc3)O2)cc1)c1cccnc1
• InChI: InChI=1S/C38H37N3O4/c42-27-30-13-15-31(16-14-30)36-22-35(26-41(24-28-8-3-1-4-9-28)25-29-10-5-2-6-11-29)44-38(45-36)32-17-19-34(20-18-32)40-37(43)33-12-7-21-39-23-33/h1-21,23,35-36,38,42H,22,24-27H2,(H,40,43)
• InChIKey: BPWWXGJCJLOKMD-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (CID 4596652) is N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(C2OC(CN(Cc3ccccc3)Cc3ccccc3)CC(c3ccc(CO)cc3)O2)cc1)c1cccnc1.

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

The InChIKey is BPWWXGJCJLOKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N3O4/c42-27-30-13-15-31(16-14-30)36-22-35(26-41(24-28-8-3-1-4-9-28)25-29-10-5-2-6-11-29)44-38(45-36)32-17-19-34(20-18-32)40-37(43)33-12-7-21-39-23-33/h1-21,23,35-36,38,42H,22,24-27H2,(H,40,43).

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

N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 599.73 g/mol, XLogP of 7.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 4596652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).