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

C38H34N4O4 — CID 6700208

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

N-[[3-[4-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 6700208) has the molecular formula C38H34N4O4 and a molecular weight of 610.71 g/mol. Its IUPAC name is N-[[3-[4-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 6700208
• Molecular Formula: C38H34N4O4
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.26
• IUPAC Name: N-[[3-[4-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
• SMILES: O=C(NCc1cccc(-c2ccc([C@H]3O[C@@H](Cn4cnc5ccccc54)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1)c1cccnc1
• InChI: InChI=1S/C38H34N4O4/c43-24-26-10-12-29(13-11-26)36-20-33(23-42-25-41-34-8-1-2-9-35(34)42)45-38(46-36)30-16-14-28(15-17-30)31-6-3-5-27(19-31)21-40-37(44)32-7-4-18-39-22-32/h1-19,22,25,33,36,38,43H,20-21,23-24H2,(H,40,44)/t33-,36+,38+/m1/s1
• InChIKey: FPXPHPVZHAZRMQ-WSBPCIICSA-N
• XLogP: 6.77
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[3-[4-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (CID 6700208) is N-[[3-[4-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[[3-[4-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is O=C(NCc1cccc(-c2ccc([C@H]3O[C@@H](Cn4cnc5ccccc54)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1)c1cccnc1.

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

The InChIKey is FPXPHPVZHAZRMQ-WSBPCIICSA-N. The full InChI is InChI=1S/C38H34N4O4/c43-24-26-10-12-29(13-11-26)36-20-33(23-42-25-41-34-8-1-2-9-35(34)42)45-38(46-36)30-16-14-28(15-17-30)31-6-3-5-27(19-31)21-40-37(44)32-7-4-18-39-22-32/h1-19,22,25,33,36,38,43H,20-21,23-24H2,(H,40,44)/t33-,36+,38+/m1/s1.

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

N-[[3-[4-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 610.71 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 6700208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).