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

C37H42N4O4 — CID 5123326

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

N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 5123326) has the molecular formula C37H42N4O4 and a molecular weight of 606.77 g/mol. Its IUPAC name is N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 5123326
• Molecular Formula: C37H42N4O4
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.32
• IUPAC Name: N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide
• SMILES: CC1C(CN2CCN(Cc3ccccc3)CC2)OC(c2ccc(CNC(=O)c3cccnc3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C37H42N4O4/c1-27-34(25-41-20-18-40(19-21-41)24-29-6-3-2-4-7-29)44-37(45-35(27)31-13-11-30(26-42)12-14-31)32-15-9-28(10-16-32)22-39-36(43)33-8-5-17-38-23-33/h2-17,23,27,34-35,37,42H,18-22,24-26H2,1H3,(H,39,43)
• InChIKey: URSCJAMJEILKCW-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide (CID 5123326) is N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide is CC1C(CN2CCN(Cc3ccccc3)CC2)OC(c2ccc(CNC(=O)c3cccnc3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is URSCJAMJEILKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O4/c1-27-34(25-41-20-18-40(19-21-41)24-29-6-3-2-4-7-29)44-37(45-35(27)31-13-11-30(26-42)12-14-31)32-15-9-28(10-16-32)22-39-36(43)33-8-5-17-38-23-33/h2-17,23,27,34-35,37,42H,18-22,24-26H2,1H3,(H,39,43).

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

N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 606.77 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 5123326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).