methyl 3-(2,4-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C26H31N3O6 — CID 42439992

IUPACmethyl 3-(2,4-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(C(=O)c1ccc(C)cc1C)CC2
InChIInChI=1S/C26H31N3O6/c1-17-6-7-19(18(2)15-17)25(32)28-10-8-20-24(26(33)34-3)21(16-23(31)29(20)12-11-28)35-14-13-27-9-4-5-22(27)30/h6-7,15-16H,4-5,8-14H2,1-3H3
InChIKeyDNKXJKINWBQZBD-UHFFFAOYSA-N
MW481.55 g/mol
LogP1.95
Rot. Bonds6

About methyl 3-(2,4-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 3-(2,4-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 42439992) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl 3-(2,4-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,4-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID42439992
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Namemethyl 3-(2,4-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(C(=O)c1ccc(C)cc1C)CC2
InChIInChI=1S/C26H31N3O6/c1-17-6-7-19(18(2)15-17)25(32)28-10-8-20-24(26(33)34-3)21(16-23(31)29(20)12-11-28)35-14-13-27-9-4-5-22(27)30/h6-7,15-16H,4-5,8-14H2,1-3H3
InChIKeyDNKXJKINWBQZBD-UHFFFAOYSA-N
XLogP1.95
TPSA98.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-(2,4-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate with MolForge

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Related Compounds

methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42365660
methyl 3-[(3-hydroxy-4-methoxyphenyl)methyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 28953427
methyl 3-(4-ethenylbenzoyl)-7-oxo-9-(2-piperidin-1-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42370073
1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidin-2-one
CID 82129078
methyl 7-oxo-9-(2-piperidin-1-ylethoxy)-3-(1,3-thiazole-5-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26344040
methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-3-(3-methylthiophene-2-carbonyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42368929
3-(2,4-dimethylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42376812
methyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42367685
methyl 9-(2-morpholin-4-ylethoxy)-7-oxo-3-(spiro[2.4]heptane-2-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 118755408
methyl 3-[(5-methylthiophen-2-yl)methyl]-7-oxo-9-(2-piperidin-1-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26275177
methyl 3-(3,4-dimethoxybenzoyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42171164
methyl 7-oxo-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26402199

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 3-(2,4-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 42439992) is methyl 3-(2,4-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 3-(2,4-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 3-(2,4-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(C(=O)c1ccc(C)cc1C)CC2.
What is the InChIKey of methyl 3-(2,4-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is DNKXJKINWBQZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-17-6-7-19(18(2)15-17)25(32)28-10-8-20-24(26(33)34-3)21(16-23(31)29(20)12-11-28)35-14-13-27-9-4-5-22(27)30/h6-7,15-16H,4-5,8-14H2,1-3H3.
What are the key properties of methyl 3-(2,4-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 3-(2,4-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 42439992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).