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

C25H33N3O5 — CID 45205916

IUPACmethyl 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
SMILESCOC(=O)c1c(OCC2CCCN(C)C2)cc(=O)n2c1CCN(C/C=C/c1ccco1)CC2
InChIInChI=1S/C25H33N3O5/c1-26-10-3-6-19(17-26)18-33-22-16-23(29)28-14-13-27(11-4-7-20-8-5-15-32-20)12-9-21(28)24(22)25(30)31-2/h4-5,7-8,15-16,19H,3,6,9-14,17-18H2,1-2H3/b7-4+
InChIKeyAFOLCZRHJLHLPV-QPJJXVBHSA-N
MW455.56 g/mol
LogP2.52
Rot. Bonds7

About 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

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 (PubChem CID 45205916) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID45205916
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(OCC2CCCN(C)C2)cc(=O)n2c1CCN(C/C=C/c1ccco1)CC2
InChIInChI=1S/C25H33N3O5/c1-26-10-3-6-19(17-26)18-33-22-16-23(29)28-14-13-27(11-4-7-20-8-5-15-32-20)12-9-21(28)24(22)25(30)31-2/h4-5,7-8,15-16,19H,3,6,9-14,17-18H2,1-2H3/b7-4+
InChIKeyAFOLCZRHJLHLPV-QPJJXVBHSA-N
XLogP2.52
TPSA77.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 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 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
2,2-difluoro-N-[2-[(3R)-1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-3-yl]ethyl]acetamide
CID 95219305
N-[[(3R)-1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-3-yl]methyl]pyridine-4-carboxamide
CID 95191546
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-[(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-[2-(2-fluorophenyl)acetyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 45250042
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
1-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide
CID 45232594
7-[3-(furan-2-yl)prop-2-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 74416993
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-cyclohexylacetyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26281405

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(OCC2CCCN(C)C2)cc(=O)n2c1CCN(C/C=C/c1ccco1)CC2.
What is the InChIKey of 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?
The InChIKey is AFOLCZRHJLHLPV-QPJJXVBHSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-26-10-3-6-19(17-26)18-33-22-16-23(29)28-14-13-27(11-4-7-20-8-5-15-32-20)12-9-21(28)24(22)25(30)31-2/h4-5,7-8,15-16,19H,3,6,9-14,17-18H2,1-2H3/b7-4+.
What are the key properties of 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?
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 has a molecular weight of 455.56 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45205916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).