methyl 3-[3-(3-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C27H29N3O6 — CID 42449682

IUPACmethyl 3-[3-(3-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)CCc1cccc(OC)c1)CC2
InChIInChI=1S/C27H29N3O6/c1-34-21-7-3-5-19(15-21)8-9-24(31)29-12-10-22-26(27(33)35-2)23(16-25(32)30(22)14-13-29)36-18-20-6-4-11-28-17-20/h3-7,11,15-17H,8-10,12-14,18H2,1-2H3
InChIKeyUEFYCWSDVWYRIB-UHFFFAOYSA-N
MW491.54 g/mol
LogP2.63
Rot. Bonds8

About methyl 3-[3-(3-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 3-[3-(3-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 42449682) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is methyl 3-[3-(3-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(3-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID42449682
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Namemethyl 3-[3-(3-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)CCc1cccc(OC)c1)CC2
InChIInChI=1S/C27H29N3O6/c1-34-21-7-3-5-19(15-21)8-9-24(31)29-12-10-22-26(27(33)35-2)23(16-25(32)30(22)14-13-29)36-18-20-6-4-11-28-17-20/h3-7,11,15-17H,8-10,12-14,18H2,1-2H3
InChIKeyUEFYCWSDVWYRIB-UHFFFAOYSA-N
XLogP2.63
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[3-(3-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate with MolForge

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Related Compounds

methyl 3-(2,6-dimethoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42341177
methyl 3-(3-chlorobenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42321041
methyl 3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42171545
methyl 3-[(4-methylphenyl)methyl]-7-oxo-9-(3-pyridin-3-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 30852249
N-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pyridine-3-carboxamide
CID 47836658
3-(3,5-dimethoxyphenyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 134033185
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
methyl 3-[2-(4-methylsulfanylphenyl)acetyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42248254
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3-methoxyphenyl)propan-1-one
CID 134051244
methyl 3-(3-methylsulfanylpropyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 126463543

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 3-[3-(3-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 42449682) is methyl 3-[3-(3-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 3-[3-(3-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 3-[3-(3-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)CCc1cccc(OC)c1)CC2.
What is the InChIKey of methyl 3-[3-(3-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is UEFYCWSDVWYRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-34-21-7-3-5-19(15-21)8-9-24(31)29-12-10-22-26(27(33)35-2)23(16-25(32)30(22)14-13-29)36-18-20-6-4-11-28-17-20/h3-7,11,15-17H,8-10,12-14,18H2,1-2H3.
What are the key properties of methyl 3-[3-(3-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 3-[3-(3-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 491.54 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 42449682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).