methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate

C13H17N3O3 — CID 84549542

IUPACmethyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C13H17N3O3/c1-19-13(18)16-8-2-7-15(9-10-16)12(17)11-3-5-14-6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyWKKCRZZAQGUELP-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.00
Rot. Bonds1

About methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate

methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 84549542) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID84549542
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Namemethyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C13H17N3O3/c1-19-13(18)16-8-2-7-15(9-10-16)12(17)11-3-5-14-6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyWKKCRZZAQGUELP-UHFFFAOYSA-N
XLogP1.00
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 87035188
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110798465
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 31868528
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888
methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 110808690
methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808701
pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545747
2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 167785609
(4-methylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755354
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
methyl 4-[4-(chloromethyl)benzoyl]piperazine-1-carboxylate
CID 61042721

Frequently Asked Questions

What is the IUPAC name of methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate (CID 84549542) is methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is WKKCRZZAQGUELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-19-13(18)16-8-2-7-15(9-10-16)12(17)11-3-5-14-6-4-11/h3-6H,2,7-10H2,1H3.
What are the key properties of methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate?
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 263.30 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 84549542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).