methyl 4-[[6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate

C28H31N3O5 — CID 45161661

IUPACmethyl 4-[[6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CC(=O)N(Cc3ccccn3)CC(OCc3cccc(OC)c3)C2)cc1
InChIInChI=1S/C28H31N3O5/c1-34-25-8-5-6-22(14-25)20-36-26-17-30(15-21-9-11-23(12-10-21)28(33)35-2)19-27(32)31(18-26)16-24-7-3-4-13-29-24/h3-14,26H,15-20H2,1-2H3
InChIKeyOUCQAXIVHZIQGE-UHFFFAOYSA-N
MW489.57 g/mol
LogP3.31
Rot. Bonds9

About methyl 4-[[6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate

methyl 4-[[6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate (PubChem CID 45161661) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is methyl 4-[[6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate
PubChem CID45161661
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Namemethyl 4-[[6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CC(=O)N(Cc3ccccn3)CC(OCc3cccc(OC)c3)C2)cc1
InChIInChI=1S/C28H31N3O5/c1-34-25-8-5-6-22(14-25)20-36-26-17-30(15-21-9-11-23(12-10-21)28(33)35-2)19-27(32)31(18-26)16-24-7-3-4-13-29-24/h3-14,26H,15-20H2,1-2H3
InChIKeyOUCQAXIVHZIQGE-UHFFFAOYSA-N
XLogP3.31
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate with MolForge

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Related Compounds

(6R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 26220167
4-[(2,3-difluorophenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45164049
(6S)-4-(1,3-benzodioxole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 26222081
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 26146741
4-(2-cyclopentylacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45161660
6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45160464
6-[(3-methoxyphenyl)methoxy]-4-(3-pyrazin-2-ylpropanoyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45165381
4-[(4-hydroxyphenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45163295
6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one
CID 45162424
6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45163221
(6R)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
CID 26133078
6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45161942

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate (CID 45161661) is methyl 4-[[6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CC(=O)N(Cc3ccccn3)CC(OCc3cccc(OC)c3)C2)cc1.
What is the InChIKey of methyl 4-[[6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate?
The InChIKey is OUCQAXIVHZIQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-34-25-8-5-6-22(14-25)20-36-26-17-30(15-21-9-11-23(12-10-21)28(33)35-2)19-27(32)31(18-26)16-24-7-3-4-13-29-24/h3-14,26H,15-20H2,1-2H3.
What are the key properties of methyl 4-[[6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate?
methyl 4-[[6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate has a molecular weight of 489.57 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate is sourced from PubChem (CID 45161661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).