methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate

C19H22N4O3 — CID 3793031

IUPACmethyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCCN(Cc3ccccn3)CC2)nc1
InChIInChI=1S/C19H22N4O3/c1-26-19(25)15-6-7-17(21-13-15)18(24)23-10-4-9-22(11-12-23)14-16-5-2-3-8-20-16/h2-3,5-8,13H,4,9-12,14H2,1H3
InChIKeyLJZUYVQQDOBUOL-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.61
Rot. Bonds4

About methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate

methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate (PubChem CID 3793031) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate
PubChem CID3793031
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namemethyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCCN(Cc3ccccn3)CC2)nc1
InChIInChI=1S/C19H22N4O3/c1-26-19(25)15-6-7-17(21-13-15)18(24)23-10-4-9-22(11-12-23)14-16-5-2-3-8-20-16/h2-3,5-8,13H,4,9-12,14H2,1H3
InChIKeyLJZUYVQQDOBUOL-UHFFFAOYSA-N
XLogP1.61
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone
CID 119066976
methyl 6-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate
CID 23940691
[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 35901272
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 90647769
methyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate
CID 35170591
(3-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 176505929
pyridin-3-yl-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 704367
(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 23739584
oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 17365950
morpholin-4-yl-[6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]methanone
CID 135111291
methyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate
CID 122137060
methyl 6-(4-benzoylpiperidine-1-carbonyl)pyridine-3-carboxylate
CID 33364889

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate (CID 3793031) is methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)N2CCCN(Cc3ccccn3)CC2)nc1.
What is the InChIKey of methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate?
The InChIKey is LJZUYVQQDOBUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-26-19(25)15-6-7-17(21-13-15)18(24)23-10-4-9-22(11-12-23)14-16-5-2-3-8-20-16/h2-3,5-8,13H,4,9-12,14H2,1H3.
What are the key properties of methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate?
methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 3793031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).