(6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C26H28N4O3 — CID 124951107

About (6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

(6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 124951107) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: (6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
• PubChem CID: 124951107
• Molecular Formula: C26H28N4O3
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.22
• IUPAC Name: (6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
• SMILES: CCCN1CCN(C(=O)c2cncc(O)c2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O
• InChI: InChI=1S/C26H28N4O3/c1-2-10-29-11-12-30(25(32)21-14-23(31)17-28-16-21)18-22(26(29)33)13-19-6-3-4-8-24(19)20-7-5-9-27-15-20/h3-9,14-17,22,31H,2,10-13,18H2,1H3/t22-/m0/s1
• InChIKey: DFWBLBKSXXXWLI-QFIPXVFZSA-N
• XLogP: 3.40
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

The IUPAC name of (6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 124951107) is (6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

What is the SMILES notation for (6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

The canonical SMILES for (6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is CCCN1CCN(C(=O)c2cncc(O)c2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O.

What is the InChIKey of (6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

The InChIKey is DFWBLBKSXXXWLI-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-2-10-29-11-12-30(25(32)21-14-23(31)17-28-16-21)18-22(26(29)33)13-19-6-3-4-8-24(19)20-7-5-9-27-15-20/h3-9,14-17,22,31H,2,10-13,18H2,1H3/t22-/m0/s1.

What are the key properties of (6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

(6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 444.54 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 124951107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).