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

C42H45N3O5 — CID 4164214

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

N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 4164214) has the molecular formula C42H45N3O5 and a molecular weight of 671.84 g/mol. Its IUPAC name is N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 4164214
• Molecular Formula: C42H45N3O5
• Molecular Weight: 671.84 g/mol
• Exact Mass: 671.34
• IUPAC Name: N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
• SMILES: CC1C(CN(C)C(C)C(O)c2ccccc2)OC(c2ccc(-c3ccccc3CNC(=O)c3cccnc3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C42H45N3O5/c1-28-38(26-45(3)29(2)39(47)32-10-5-4-6-11-32)49-42(50-40(28)33-17-15-30(27-46)16-18-33)34-21-19-31(20-22-34)37-14-8-7-12-35(37)25-44-41(48)36-13-9-23-43-24-36/h4-24,28-29,38-40,42,46-47H,25-27H2,1-3H3,(H,44,48)
• InChIKey: ZZHRJMVRXZNCQB-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 104.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.84
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (CID 4164214) is N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is CC1C(CN(C)C(C)C(O)c2ccccc2)OC(c2ccc(-c3ccccc3CNC(=O)c3cccnc3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is ZZHRJMVRXZNCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N3O5/c1-28-38(26-45(3)29(2)39(47)32-10-5-4-6-11-32)49-42(50-40(28)33-17-15-30(27-46)16-18-33)34-21-19-31(20-22-34)37-14-8-7-12-35(37)25-44-41(48)36-13-9-23-43-24-36/h4-24,28-29,38-40,42,46-47H,25-27H2,1-3H3,(H,44,48).

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

N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 671.84 g/mol, XLogP of 7.02, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 4164214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).