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

C35H38N4O4 — CID 6696980

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

N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (PubChem CID 6696980) has the molecular formula C35H38N4O4 and a molecular weight of 578.71 g/mol. Its IUPAC name is N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 6696980
• Molecular Formula: C35H38N4O4
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.29
• IUPAC Name: N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• SMILES: O=C(Nc1cccc([C@@H]2O[C@H](CN3CCN(Cc4ccccc4)CC3)C[C@H](c3ccc(CO)cc3)O2)c1)c1cccnc1
• InChI: InChI=1S/C35H38N4O4/c40-25-27-11-13-28(14-12-27)33-21-32(24-39-18-16-38(17-19-39)23-26-6-2-1-3-7-26)42-35(43-33)29-8-4-10-31(20-29)37-34(41)30-9-5-15-36-22-30/h1-15,20,22,32-33,35,40H,16-19,21,23-25H2,(H,37,41)/t32-,33+,35+/m0/s1
• InChIKey: ONFCDAQBSODNQM-VUHKNJSWSA-N
• XLogP: 5.19
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (CID 6696980) is N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is O=C(Nc1cccc([C@@H]2O[C@H](CN3CCN(Cc4ccccc4)CC3)C[C@H](c3ccc(CO)cc3)O2)c1)c1cccnc1.

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

The InChIKey is ONFCDAQBSODNQM-VUHKNJSWSA-N. The full InChI is InChI=1S/C35H38N4O4/c40-25-27-11-13-28(14-12-27)33-21-32(24-39-18-16-38(17-19-39)23-26-6-2-1-3-7-26)42-35(43-33)29-8-4-10-31(20-29)37-34(41)30-9-5-15-36-22-30/h1-15,20,22,32-33,35,40H,16-19,21,23-25H2,(H,37,41)/t32-,33+,35+/m0/s1.

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

N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 578.71 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 6696980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).