N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide

C38H39N3O4 — CID 6704849

About N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide

N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (PubChem CID 6704849) has the molecular formula C38H39N3O4 and a molecular weight of 601.75 g/mol. Its IUPAC name is N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-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,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 6704849
• Molecular Formula: C38H39N3O4
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.29
• IUPAC Name: N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• SMILES: C[C@H]1[C@@H](CN(C)[C@H](C)c2ccc3ccccc3c2)O[C@@H](c2ccc(NC(=O)c3cccnc3)cc2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C38H39N3O4/c1-25-35(23-41(3)26(2)31-15-14-28-7-4-5-8-32(28)21-31)44-38(45-36(25)29-12-10-27(24-42)11-13-29)30-16-18-34(19-17-30)40-37(43)33-9-6-20-39-22-33/h4-22,25-26,35-36,38,42H,23-24H2,1-3H3,(H,40,43)/t25-,26+,35+,36+,38+/m0/s1
• InChIKey: YVKIEYMKBGSMCJ-GRGNZZJASA-N
• XLogP: 7.46
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-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,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (CID 6704849) is N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-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,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-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,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is C[C@H]1[C@@H](CN(C)[C@H](C)c2ccc3ccccc3c2)O[C@@H](c2ccc(NC(=O)c3cccnc3)cc2)O[C@H]1c1ccc(CO)cc1.

What is the InChIKey of N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide?

The InChIKey is YVKIEYMKBGSMCJ-GRGNZZJASA-N. The full InChI is InChI=1S/C38H39N3O4/c1-25-35(23-41(3)26(2)31-15-14-28-7-4-5-8-32(28)21-31)44-38(45-36(25)29-12-10-27(24-42)11-13-29)30-16-18-34(19-17-30)40-37(43)33-9-6-20-39-22-33/h4-22,25-26,35-36,38,42H,23-24H2,1-3H3,(H,40,43)/t25-,26+,35+,36+,38+/m0/s1.

What are the key properties of N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide?

N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 601.75 g/mol, XLogP of 7.46, 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,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 6704849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).