2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate

C22H28N4O3 — CID 67738504

IUPAC2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)COC(=O)N1CCCN(c2cccc(C(=O)c3cccnc3)n2)CC1
InChIInChI=1S/C22H28N4O3/c1-22(2,3)16-29-21(28)26-12-6-11-25(13-14-26)19-9-4-8-18(24-19)20(27)17-7-5-10-23-15-17/h4-5,7-10,15H,6,11-14,16H2,1-3H3
InChIKeyAMAWYUBFPAOYRH-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.40
Rot. Bonds4

About 2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate

2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 67738504) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
PubChem CID67738504
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)COC(=O)N1CCCN(c2cccc(C(=O)c3cccnc3)n2)CC1
InChIInChI=1S/C22H28N4O3/c1-22(2,3)16-29-21(28)26-12-6-11-25(13-14-26)19-9-4-8-18(24-19)20(27)17-7-5-10-23-15-17/h4-5,7-10,15H,6,11-14,16H2,1-3H3
InChIKeyAMAWYUBFPAOYRH-UHFFFAOYSA-N
XLogP3.40
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate 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-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 67738528
[6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone
CID 67738653
tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 67738443
[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
(5-bromo-3-pyridinyl)-[6-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone
CID 67738912
pyridin-3-yl-[6-(3-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]methanone
CID 123379335
tert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen
CID 160695960
tert-butyl 4-(6-acetyl-2-pyridinyl)piperazine-1-carboxylate
CID 168933947
2,2-dimethylpropyl 4-(4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 11992422

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate (CID 67738504) is 2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate is CC(C)(C)COC(=O)N1CCCN(c2cccc(C(=O)c3cccnc3)n2)CC1.
What is the InChIKey of 2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The InChIKey is AMAWYUBFPAOYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-22(2,3)16-29-21(28)26-12-6-11-25(13-14-26)19-9-4-8-18(24-19)20(27)17-7-5-10-23-15-17/h4-5,7-10,15H,6,11-14,16H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate?
2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 67738504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).