[6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone

C21H22N6O2 — CID 67738653

IUPAC[6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone
SMILESCn1ccnc1C(=O)N1CCCN(c2cccc(C(=O)c3cccnc3)n2)CC1
InChIInChI=1S/C21H22N6O2/c1-25-12-9-23-20(25)21(29)27-11-4-10-26(13-14-27)18-7-2-6-17(24-18)19(28)16-5-3-8-22-15-16/h2-3,5-9,12,15H,4,10-11,13-14H2,1H3
InChIKeyCQAGMWKBBPKBQI-UHFFFAOYSA-N
MW390.45 g/mol
LogP1.79
Rot. Bonds4

About [6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone

[6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone (PubChem CID 67738653) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is [6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone
PubChem CID67738653
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name[6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone
SMILESCn1ccnc1C(=O)N1CCCN(c2cccc(C(=O)c3cccnc3)n2)CC1
InChIInChI=1S/C21H22N6O2/c1-25-12-9-23-20(25)21(29)27-11-4-10-26(13-14-27)18-7-2-6-17(24-18)19(28)16-5-3-8-22-15-16/h2-3,5-9,12,15H,4,10-11,13-14H2,1H3
InChIKeyCQAGMWKBBPKBQI-UHFFFAOYSA-N
XLogP1.79
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 67738523
2-methylsulfonyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 67738464
2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 67738504
2-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 67738528
[6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone
CID 67739145
[6-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-pyridin-3-ylmethanone
CID 67739670
[4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 138809682
1-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 134707300
pyridin-3-yl-[6-(3-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]methanone
CID 123379335
pyrazin-2-yl-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 138381419
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808437
[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 122334551

Frequently Asked Questions

What is the IUPAC name of [6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone?
The IUPAC name of [6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone (CID 67738653) is [6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone.
What is the SMILES notation for [6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone?
The canonical SMILES for [6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone is Cn1ccnc1C(=O)N1CCCN(c2cccc(C(=O)c3cccnc3)n2)CC1.
What is the InChIKey of [6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone?
The InChIKey is CQAGMWKBBPKBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-25-12-9-23-20(25)21(29)27-11-4-10-26(13-14-27)18-7-2-6-17(24-18)19(28)16-5-3-8-22-15-16/h2-3,5-9,12,15H,4,10-11,13-14H2,1H3.
What are the key properties of [6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone?
[6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone has a molecular weight of 390.45 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone is sourced from PubChem (CID 67738653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).