methyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate

C29H26N4O5 — CID 42805922

IUPACmethyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2cccn3c(=O)c(-c4cc(C)n(-c5cccc(OC)c5)n4)c(C)nc23)c1
InChIInChI=1S/C29H26N4O5/c1-18-14-24(31-33(18)22-10-6-11-23(16-22)36-3)26-19(2)30-27-25(12-7-13-32(27)28(26)34)38-17-20-8-5-9-21(15-20)29(35)37-4/h5-16H,17H2,1-4H3
InChIKeyWWOQCJGZYNSYAU-UHFFFAOYSA-N
MW510.55 g/mol
LogP4.54
Rot. Bonds7

About methyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate

methyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate (PubChem CID 42805922) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is methyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate
PubChem CID42805922
Molecular FormulaC29H26N4O5
Molecular Weight510.55 g/mol
Exact Mass510.19
IUPAC Namemethyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2cccn3c(=O)c(-c4cc(C)n(-c5cccc(OC)c5)n4)c(C)nc23)c1
InChIInChI=1S/C29H26N4O5/c1-18-14-24(31-33(18)22-10-6-11-23(16-22)36-3)26-19(2)30-27-25(12-7-13-32(27)28(26)34)38-17-20-8-5-9-21(15-20)29(35)37-4/h5-16H,17H2,1-4H3
InChIKeyWWOQCJGZYNSYAU-UHFFFAOYSA-N
XLogP4.54
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate with MolForge

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Related Compounds

3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one
CID 42804935
3-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-9-prop-2-enoxypyrido[1,2-a]pyrimidin-4-one
CID 42804957
2-methyl-3-[5-methyl-1-(3-methylphenyl)pyrazol-3-yl]-9-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrido[1,2-a]pyrimidin-4-one
CID 42804901
ethyl 1-[2-[2-methyl-3-(5-methyl-1-phenylpyrazol-3-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetyl]piperidine-4-carboxylate
CID 42804860
3-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]-9-[(2,4-dichlorophenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one
CID 42804979
methyl 3-[(1S)-1-[(8-ethoxy-2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]propyl]benzoate
CID 163745270
methyl 3-[[2-(2-methylprop-1-enyl)phenoxy]methyl]benzoate
CID 10827780
methyl 3,5-dibromo-4-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]benzoate
CID 18923235
(3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576440
methyl 3-(isoquinolin-5-yloxymethyl)benzoate
CID 86198965
methyl 3-[(2R)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-1-hydroxypropan-2-yl]benzoate
CID 118321164
methyl 2-[1-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-3-yl]pyridine-4-carboxylate
CID 172541855

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate (CID 42805922) is methyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate is COC(=O)c1cccc(COc2cccn3c(=O)c(-c4cc(C)n(-c5cccc(OC)c5)n4)c(C)nc23)c1.
What is the InChIKey of methyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate?
The InChIKey is WWOQCJGZYNSYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5/c1-18-14-24(31-33(18)22-10-6-11-23(16-22)36-3)26-19(2)30-27-25(12-7-13-32(27)28(26)34)38-17-20-8-5-9-21(15-20)29(35)37-4/h5-16H,17H2,1-4H3.
What are the key properties of methyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate?
methyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate has a molecular weight of 510.55 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate is sourced from PubChem (CID 42805922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).