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

C29H35N3O4 — CID 45213207

IUPACmethyl 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
SMILESCOC(=O)c1c(OCC2CCCN(C)C2)cc(=O)n2c1CCN(Cc1cccc3ccccc13)CC2
InChIInChI=1S/C29H35N3O4/c1-30-13-6-7-21(18-30)20-36-26-17-27(33)32-16-15-31(14-12-25(32)28(26)29(34)35-2)19-23-10-5-9-22-8-3-4-11-24(22)23/h3-5,8-11,17,21H,6-7,12-16,18-20H2,1-2H3
InChIKeyQKXNFPBLJMKONS-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.57
Rot. Bonds6

About 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

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 (PubChem CID 45213207) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID45213207
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(OCC2CCCN(C)C2)cc(=O)n2c1CCN(Cc1cccc3ccccc13)CC2
InChIInChI=1S/C29H35N3O4/c1-30-13-6-7-21(18-30)20-36-26-17-27(33)32-16-15-31(14-12-25(32)28(26)29(34)35-2)19-23-10-5-9-22-8-3-4-11-24(22)23/h3-5,8-11,17,21H,6-7,12-16,18-20H2,1-2H3
InChIKeyQKXNFPBLJMKONS-UHFFFAOYSA-N
XLogP3.57
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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 9-cyclopentyloxy-3-(1H-indol-3-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 29087091
N-(3-imidazol-1-ylpropyl)-9-methoxy-3-(naphthalen-1-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 29151319
9-methoxy-3-[(2-methoxyphenyl)methyl]-10-(4-methylpiperazine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 56852771
9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(naphthalen-1-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 28955554
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-[(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-(1-benzofuran-2-ylmethyl)-9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 28738792
methyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 29213045
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
methyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate
CID 106585977

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(OCC2CCCN(C)C2)cc(=O)n2c1CCN(Cc1cccc3ccccc13)CC2.
What is the InChIKey of 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?
The InChIKey is QKXNFPBLJMKONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-30-13-6-7-21(18-30)20-36-26-17-27(33)32-16-15-31(14-12-25(32)28(26)29(34)35-2)19-23-10-5-9-22-8-3-4-11-24(22)23/h3-5,8-11,17,21H,6-7,12-16,18-20H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 489.62 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45213207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).