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

C37H37N3O4 — CID 6707011

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

N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (PubChem CID 6707011) has the molecular formula C37H37N3O4 and a molecular weight of 587.72 g/mol. Its IUPAC name is N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 6707011
• Molecular Formula: C37H37N3O4
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.28
• IUPAC Name: N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• SMILES: C[C@H](c1ccc2ccccc2c1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)c3cccnc3)cc2)O1
• InChI: InChI=1S/C37H37N3O4/c1-25(30-14-13-27-6-3-4-7-31(27)20-30)40(2)23-34-21-35(28-11-9-26(24-41)10-12-28)44-37(43-34)29-15-17-33(18-16-29)39-36(42)32-8-5-19-38-22-32/h3-20,22,25,34-35,37,41H,21,23-24H2,1-2H3,(H,39,42)/t25-,34+,35-,37-/m1/s1
• InChIKey: SEDOVXUSKBMHPW-QTQBLVDFSA-N
• XLogP: 7.22
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (CID 6707011) is N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is C[C@H](c1ccc2ccccc2c1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)c3cccnc3)cc2)O1.

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

The InChIKey is SEDOVXUSKBMHPW-QTQBLVDFSA-N. The full InChI is InChI=1S/C37H37N3O4/c1-25(30-14-13-27-6-3-4-7-31(27)20-30)40(2)23-34-21-35(28-11-9-26(24-41)10-12-28)44-37(43-34)29-15-17-33(18-16-29)39-36(42)32-8-5-19-38-22-32/h3-20,22,25,34-35,37,41H,21,23-24H2,1-2H3,(H,39,42)/t25-,34+,35-,37-/m1/s1.

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

N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 587.72 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 6707011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).