methyl 7-oxo-3-(oxolane-2-carbonyl)-9-(3-pyridin-4-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C24H29N3O6 — CID 45215132

IUPACmethyl 7-oxo-3-(oxolane-2-carbonyl)-9-(3-pyridin-4-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(C(=O)C1CCCO1)CC2
InChIInChI=1S/C24H29N3O6/c1-31-24(30)22-18-8-11-26(23(29)19-5-3-15-32-19)12-13-27(18)21(28)16-20(22)33-14-2-4-17-6-9-25-10-7-17/h6-7,9-10,16,19H,2-5,8,11-15H2,1H3
InChIKeyGFJOQIYZCQMOPV-UHFFFAOYSA-N
MW455.51 g/mol
LogP1.61
Rot. Bonds7

About methyl 7-oxo-3-(oxolane-2-carbonyl)-9-(3-pyridin-4-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 7-oxo-3-(oxolane-2-carbonyl)-9-(3-pyridin-4-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 45215132) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is methyl 7-oxo-3-(oxolane-2-carbonyl)-9-(3-pyridin-4-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 7-oxo-3-(oxolane-2-carbonyl)-9-(3-pyridin-4-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID45215132
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Namemethyl 7-oxo-3-(oxolane-2-carbonyl)-9-(3-pyridin-4-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(C(=O)C1CCCO1)CC2
InChIInChI=1S/C24H29N3O6/c1-31-24(30)22-18-8-11-26(23(29)19-5-3-15-32-19)12-13-27(18)21(28)16-20(22)33-14-2-4-17-6-9-25-10-7-17/h6-7,9-10,16,19H,2-5,8,11-15H2,1H3
InChIKeyGFJOQIYZCQMOPV-UHFFFAOYSA-N
XLogP1.61
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

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-(2-fluorophenyl)ethoxy]-7-oxo-3-(oxolane-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 45218569
methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 45206856
methyl 3-ethyl-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 118757687
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-(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-(3-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42449682
methyl 2-[4-[(2R)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate
CID 94616340
methyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate
CID 94616339
methyl 3-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42406699
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 29150499
methyl 7-oxo-3-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42433219

Frequently Asked Questions

What is the IUPAC name of methyl 7-oxo-3-(oxolane-2-carbonyl)-9-(3-pyridin-4-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 7-oxo-3-(oxolane-2-carbonyl)-9-(3-pyridin-4-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 45215132) is methyl 7-oxo-3-(oxolane-2-carbonyl)-9-(3-pyridin-4-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 7-oxo-3-(oxolane-2-carbonyl)-9-(3-pyridin-4-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 7-oxo-3-(oxolane-2-carbonyl)-9-(3-pyridin-4-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(C(=O)C1CCCO1)CC2.
What is the InChIKey of methyl 7-oxo-3-(oxolane-2-carbonyl)-9-(3-pyridin-4-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is GFJOQIYZCQMOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-31-24(30)22-18-8-11-26(23(29)19-5-3-15-32-19)12-13-27(18)21(28)16-20(22)33-14-2-4-17-6-9-25-10-7-17/h6-7,9-10,16,19H,2-5,8,11-15H2,1H3.
What are the key properties of methyl 7-oxo-3-(oxolane-2-carbonyl)-9-(3-pyridin-4-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 7-oxo-3-(oxolane-2-carbonyl)-9-(3-pyridin-4-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxo-3-(oxolane-2-carbonyl)-9-(3-pyridin-4-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 45215132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).