methyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate

C23H30N4O6 — CID 45164297

IUPACmethyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate
SMILESCOC(=O)CCN1CC(OCc2cccc(OC)c2)CN(C(=O)Cn2ccc(C)n2)CC1=O
InChIInChI=1S/C23H30N4O6/c1-17-7-10-27(24-17)15-22(29)26-13-20(33-16-18-5-4-6-19(11-18)31-2)12-25(21(28)14-26)9-8-23(30)32-3/h4-7,10-11,20H,8-9,12-16H2,1-3H3
InChIKeyJCKFXIAFHQFZQN-UHFFFAOYSA-N
MW458.52 g/mol
LogP1.02
Rot. Bonds9

About methyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate

methyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate (PubChem CID 45164297) has the molecular formula C23H30N4O6 and a molecular weight of 458.52 g/mol. Its IUPAC name is methyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate
PubChem CID45164297
Molecular FormulaC23H30N4O6
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC Namemethyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate
SMILESCOC(=O)CCN1CC(OCc2cccc(OC)c2)CN(C(=O)Cn2ccc(C)n2)CC1=O
InChIInChI=1S/C23H30N4O6/c1-17-7-10-27(24-17)15-22(29)26-13-20(33-16-18-5-4-6-19(11-18)31-2)12-25(21(28)14-26)9-8-23(30)32-3/h4-7,10-11,20H,8-9,12-16H2,1-3H3
InChIKeyJCKFXIAFHQFZQN-UHFFFAOYSA-N
XLogP1.02
TPSA103.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45160686
methyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45163850
methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45165338
6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 45160740
6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
CID 45161211
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26230596
(6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26230598
6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45161942
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26224255
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26138132
4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45163715
(6R)-4-(1-ethylpyrazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26225407

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate?
The IUPAC name of methyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate (CID 45164297) is methyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate.
What is the SMILES notation for methyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate?
The canonical SMILES for methyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate is COC(=O)CCN1CC(OCc2cccc(OC)c2)CN(C(=O)Cn2ccc(C)n2)CC1=O.
What is the InChIKey of methyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate?
The InChIKey is JCKFXIAFHQFZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6/c1-17-7-10-27(24-17)15-22(29)26-13-20(33-16-18-5-4-6-19(11-18)31-2)12-25(21(28)14-26)9-8-23(30)32-3/h4-7,10-11,20H,8-9,12-16H2,1-3H3.
What are the key properties of methyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate?
methyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate has a molecular weight of 458.52 g/mol, XLogP of 1.02, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate is sourced from PubChem (CID 45164297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).