2-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone

C25H26N4O2 — CID 67738528

IUPAC2-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCCN(c3cccc(C(=O)c4cccnc4)n3)CC2)cc1
InChIInChI=1S/C25H26N4O2/c1-19-8-10-20(11-9-19)17-24(30)29-14-4-13-28(15-16-29)23-7-2-6-22(27-23)25(31)21-5-3-12-26-18-21/h2-3,5-12,18H,4,13-17H2,1H3
InChIKeyAFIIWLGOPVZPME-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.30
Rot. Bonds5

About 2-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone

2-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 67738528) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
PubChem CID67738528
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCCN(c3cccc(C(=O)c4cccnc4)n3)CC2)cc1
InChIInChI=1S/C25H26N4O2/c1-19-8-10-20(11-9-19)17-24(30)29-14-4-13-28(15-16-29)23-7-2-6-22(27-23)25(31)21-5-3-12-26-18-21/h2-3,5-12,18H,4,13-17H2,1H3
InChIKeyAFIIWLGOPVZPME-UHFFFAOYSA-N
XLogP3.30
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-methylsulfonyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 67738464
2-methyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 67738523
2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 67738504
[6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone
CID 67738653
[6-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-pyridin-3-ylmethanone
CID 67739670
[6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone
CID 67739145
1-[4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 67738894
3-(4-methylphenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798846
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 38463044
2-(3-methylphenyl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110818393
1-[4-(4-acetyl-2-pyridinyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone
CID 138381357
pyridin-3-yl-[6-(3-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]methanone
CID 123379335

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone (CID 67738528) is 2-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone is Cc1ccc(CC(=O)N2CCCN(c3cccc(C(=O)c4cccnc4)n3)CC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is AFIIWLGOPVZPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-19-8-10-20(11-9-19)17-24(30)29-14-4-13-28(15-16-29)23-7-2-6-22(27-23)25(31)21-5-3-12-26-18-21/h2-3,5-12,18H,4,13-17H2,1H3.
What are the key properties of 2-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
2-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 414.51 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 67738528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).