methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C23H31N3O4S — CID 118757030

IUPACmethyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCC2CCCN(C)C2)cc(=O)n2c1CCN(Cc1ccsc1)CC2
InChIInChI=1S/C23H31N3O4S/c1-24-7-3-4-17(13-24)15-30-20-12-21(27)26-10-9-25(14-18-6-11-31-16-18)8-5-19(26)22(20)23(28)29-2/h6,11-12,16-17H,3-5,7-10,13-15H2,1-2H3
InChIKeyRGSAZRUKNQBFLO-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.48
Rot. Bonds6

About methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 118757030) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID118757030
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Namemethyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCC2CCCN(C)C2)cc(=O)n2c1CCN(Cc1ccsc1)CC2
InChIInChI=1S/C23H31N3O4S/c1-24-7-3-4-17(13-24)15-30-20-12-21(27)26-10-9-25(14-18-6-11-31-16-18)8-5-19(26)22(20)23(28)29-2/h6,11-12,16-17H,3-5,7-10,13-15H2,1-2H3
InChIKeyRGSAZRUKNQBFLO-UHFFFAOYSA-N
XLogP2.48
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate with MolForge

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Related Compounds

methyl 9-[(1-methylpiperidin-3-yl)methoxy]-3-(naphthalen-1-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 45213207
methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 28697352
methyl 3-[(E)-3-(furan-2-yl)prop-2-enyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 45205916
methyl 3-[(4-acetamidophenyl)methyl]-7-oxo-9-(2-thiophen-3-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 25296208
9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 31015936
methyl 3-benzyl-7-oxo-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 118755626
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
methyl 9-cyclopentyloxy-3-[[4-(diethylamino)phenyl]methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26340971
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-[(5-acetamidothiophen-2-yl)methyl]-9-[[(2S)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26401059
methyl 3-(3-methylbutyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42169096
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

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 118757030) is methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCC2CCCN(C)C2)cc(=O)n2c1CCN(Cc1ccsc1)CC2.
What is the InChIKey of methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is RGSAZRUKNQBFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-24-7-3-4-17(13-24)15-30-20-12-21(27)26-10-9-25(14-18-6-11-31-16-18)8-5-19(26)22(20)23(28)29-2/h6,11-12,16-17H,3-5,7-10,13-15H2,1-2H3.
What are the key properties of methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 445.59 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 118757030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).