4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C26H30N4O — CID 110230137

IUPAC4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(Cc2cccc(C)n2)CC(Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C26H30N4O/c1-3-30-15-14-29(19-24-11-6-8-20(2)28-24)18-23(26(30)31)16-21-9-4-5-12-25(21)22-10-7-13-27-17-22/h4-13,17,23H,3,14-16,18-19H2,1-2H3
InChIKeyUYSLGQQFNWYFON-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.98
Rot. Bonds6

About 4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230137) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230137
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(Cc2cccc(C)n2)CC(Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C26H30N4O/c1-3-30-15-14-29(19-24-11-6-8-20(2)28-24)18-23(26(30)31)16-21-9-4-5-12-25(21)22-10-7-13-27-17-22/h4-13,17,23H,3,14-16,18-19H2,1-2H3
InChIKeyUYSLGQQFNWYFON-UHFFFAOYSA-N
XLogP3.98
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591664
(6S)-4-ethyl-1-(pyridin-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591666
(6S)-4-ethyl-1-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124989319
(6R)-4-ethyl-1-[(4-methoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591655
(6S)-4-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92589382
(6R)-4-ethyl-1-(1H-indol-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124985268
(6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587255
(6S)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-ethyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 125022388
(6R)-4-methyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92561605
2-[4-ethyl-5-oxo-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 110091665
(6R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587244
(6S)-4-propyl-1-(pyridin-3-ylmethyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587281

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 110230137) is 4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is CCN1CCN(Cc2cccc(C)n2)CC(Cc2ccccc2-c2cccnc2)C1=O.
What is the InChIKey of 4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is UYSLGQQFNWYFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c1-3-30-15-14-29(19-24-11-6-8-20(2)28-24)18-23(26(30)31)16-21-9-4-5-12-25(21)22-10-7-13-27-17-22/h4-13,17,23H,3,14-16,18-19H2,1-2H3.
What are the key properties of 4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 414.55 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).