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

C22H29N3O4 — CID 42169096

IUPACmethyl 3-(3-methylbutyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CCC(C)C)CC2
InChIInChI=1S/C22H29N3O4/c1-16(2)6-10-24-11-7-18-21(22(27)28-3)19(14-20(26)25(18)13-12-24)29-15-17-4-8-23-9-5-17/h4-5,8-9,14,16H,6-7,10-13,15H2,1-3H3
InChIKeySEUORJDNAPVGNX-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.51
Rot. Bonds7

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

methyl 3-(3-methylbutyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 42169096) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 3-(3-methylbutyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-methylbutyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID42169096
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Namemethyl 3-(3-methylbutyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CCC(C)C)CC2
InChIInChI=1S/C22H29N3O4/c1-16(2)6-10-24-11-7-18-21(22(27)28-3)19(14-20(26)25(18)13-12-24)29-15-17-4-8-23-9-5-17/h4-5,8-9,14,16H,6-7,10-13,15H2,1-3H3
InChIKeySEUORJDNAPVGNX-UHFFFAOYSA-N
XLogP2.51
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

Methyl 3-[(6-methyl-2-pyridinyl)methyl]-7-oxo-9-phenylmethoxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 28389182
Methyl 7-oxo-9-(2-pyridinylmethoxy)-3-[3-(trifluoromethyl)benzyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 28685027
"2-isobutoxy-N-methyl-4-oxo-N-[2-(2-pyridyl)ethyl]-4,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1-carboxamide"
CID 91914331
2-Ethoxy-N-ethyl-4-oxo-N-[(pyridin-4-YL)methyl]-4H,6H,7H,8H,9H,10H-pyrido[1,2-A]azepine-1-carboxamide
CID 91914321
Methyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42172222
2-(Cyclopropylmethoxy)-N-ethyl-4-oxo-N-[(pyridin-4-YL)methyl]-4H,6H,7H,8H,9H,10H-pyrido[1,2-A]azepine-1-carboxamide
CID 91904568
2-(Cyclopropylmethoxy)-4-oxo-N-[(pyridin-4-YL)methyl]-4H,6H,7H,8H,9H,10H-pyrido[1,2-A]azepine-1-carboxamide
CID 91904576
2-ethoxy-4-oxo-N-(3-pyridylmethyl)-4,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1-carboxamide
CID 91914244
2-(Cyclopropylmethoxy)-N-methyl-4-oxo-N-[(pyridin-3-YL)methyl]-4H,6H,7H,8H,9H,10H-pyrido[1,2-A]azepine-1-carboxamide
CID 91914341
Methyl 9-[(4-fluorobenzyl)oxy]-7-oxo-3-(3-pyridinylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 28312757
Methyl 7-oxo-9-(4-pyridinylmethoxy)-3-(4,4,4-trifluorobutyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 118753989
Methyl 7-oxo-9-(3-pyridinylmethoxy)-3-(4,4,4-trifluorobutyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 118754884

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylbutyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of 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) is methyl 3-(3-methylbutyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 3-(3-methylbutyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 3-(3-methylbutyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CCC(C)C)CC2.
What is the InChIKey of methyl 3-(3-methylbutyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is SEUORJDNAPVGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-16(2)6-10-24-11-7-18-21(22(27)28-3)19(14-20(26)25(18)13-12-24)29-15-17-4-8-23-9-5-17/h4-5,8-9,14,16H,6-7,10-13,15H2,1-3H3.
What are the key properties of methyl 3-(3-methylbutyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 3-(3-methylbutyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylbutyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 42169096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).