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

C40H46N4O4 — CID 6701440

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

N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 6701440) has the molecular formula C40H46N4O4 and a molecular weight of 646.83 g/mol. Its IUPAC name is N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 6701440
• Molecular Formula: C40H46N4O4
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.35
• IUPAC Name: N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
• SMILES: O=C(NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCC[C@H]3CN3CCCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1cccnc1
• InChI: InChI=1S/C40H46N4O4/c45-28-29-11-13-31(14-12-29)38-23-36(27-44-22-6-9-35(44)26-43-20-3-4-21-43)47-40(48-38)32-17-15-30(16-18-32)37-10-2-1-7-33(37)25-42-39(46)34-8-5-19-41-24-34/h1-2,5,7-8,10-19,24,35-36,38,40,45H,3-4,6,9,20-23,25-28H2,(H,42,46)/t35-,36+,38-,40-/m0/s1
• InChIKey: VQOZSROSXIAKKK-ULXFESRUSA-N
• XLogP: 6.28
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (CID 6701440) is N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is O=C(NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCC[C@H]3CN3CCCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1cccnc1.

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

The InChIKey is VQOZSROSXIAKKK-ULXFESRUSA-N. The full InChI is InChI=1S/C40H46N4O4/c45-28-29-11-13-31(14-12-29)38-23-36(27-44-22-6-9-35(44)26-43-20-3-4-21-43)47-40(48-38)32-17-15-30(16-18-32)37-10-2-1-7-33(37)25-42-39(46)34-8-5-19-41-24-34/h1-2,5,7-8,10-19,24,35-36,38,40,45H,3-4,6,9,20-23,25-28H2,(H,42,46)/t35-,36+,38-,40-/m0/s1.

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

N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 646.83 g/mol, XLogP of 6.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 6701440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).