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

C26H28N4O3 — CID 124951107

IUPAC(6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2cncc(O)c2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=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
InChIKeyDFWBLBKSXXXWLI-QFIPXVFZSA-N
MW444.54 g/mol
LogP3.40
Rot. Bonds6

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 CID124951107
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2cncc(O)c2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=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
InChIKeyDFWBLBKSXXXWLI-QFIPXVFZSA-N
XLogP3.40
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).