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

C31H28N4O4 — CID 6707577

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

N-[4-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (PubChem CID 6707577) has the molecular formula C31H28N4O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is N-[4-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 6707577
• Molecular Formula: C31H28N4O4
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.21
• IUPAC Name: N-[4-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc([C@H]2O[C@@H](Cn3cnc4ccccc43)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1cccnc1
• InChI: InChI=1S/C31H28N4O4/c36-19-21-7-9-22(10-8-21)29-16-26(18-35-20-33-27-5-1-2-6-28(27)35)38-31(39-29)23-11-13-25(14-12-23)34-30(37)24-4-3-15-32-17-24/h1-15,17,20,26,29,31,36H,16,18-19H2,(H,34,37)/t26-,29+,31+/m1/s1
• InChIKey: NUHQXQLGZNUQIP-ZVAUBVARSA-N
• XLogP: 5.42
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (CID 6707577) is N-[4-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is O=C(Nc1ccc([C@H]2O[C@@H](Cn3cnc4ccccc43)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1cccnc1.

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

The InChIKey is NUHQXQLGZNUQIP-ZVAUBVARSA-N. The full InChI is InChI=1S/C31H28N4O4/c36-19-21-7-9-22(10-8-21)29-16-26(18-35-20-33-27-5-1-2-6-28(27)35)38-31(39-29)23-11-13-25(14-12-23)34-30(37)24-4-3-15-32-17-24/h1-15,17,20,26,29,31,36H,16,18-19H2,(H,34,37)/t26-,29+,31+/m1/s1.

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

N-[4-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 520.59 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 6707577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).