methyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate

C20H23N3O3 — CID 51122068

IUPACmethyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)N2CCCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H23N3O3/c1-26-20(25)18-10-5-9-17(21-18)19(24)23-12-6-11-22(13-14-23)15-16-7-3-2-4-8-16/h2-5,7-10H,6,11-15H2,1H3
InChIKeyBXPAYYRCPFCEDG-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.22
Rot. Bonds4

About methyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate

methyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate (PubChem CID 51122068) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate
PubChem CID51122068
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)N2CCCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H23N3O3/c1-26-20(25)18-10-5-9-17(21-18)19(24)23-12-6-11-22(13-14-23)15-16-7-3-2-4-8-16/h2-5,7-10H,6,11-15H2,1H3
InChIKeyBXPAYYRCPFCEDG-UHFFFAOYSA-N
XLogP2.22
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone
CID 30953204
methyl 6-[(4R)-4-phenylazepane-1-carbonyl]pyridine-2-carboxylate
CID 95174970
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone
CID 136553249
methyl 6-(morpholine-4-carbonyl)pyridine-2-carboxylate
CID 47244996
lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;6-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;hydroxide
CID 159047725
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
methyl 6-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1-carbonyl]pyridine-2-carboxylate
CID 46492227
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
(4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 30545018
(4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 18157558
(4-benzylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methanone
CID 57403942
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone
CID 120615804

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate (CID 51122068) is methyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate is COC(=O)c1cccc(C(=O)N2CCCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of methyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate?
The InChIKey is BXPAYYRCPFCEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-26-20(25)18-10-5-9-17(21-18)19(24)23-12-6-11-22(13-14-23)15-16-7-3-2-4-8-16/h2-5,7-10H,6,11-15H2,1H3.
What are the key properties of methyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate?
methyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate is sourced from PubChem (CID 51122068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).