ethyl 1-[2-[2-methyl-3-(5-methyl-1-phenylpyrazol-3-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetyl]piperidine-4-carboxylate

C29H31N5O5 — CID 42804860

IUPACethyl 1-[2-[2-methyl-3-(5-methyl-1-phenylpyrazol-3-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2cccn3c(=O)c(-c4cc(C)n(-c5ccccc5)n4)c(C)nc23)CC1
InChIInChI=1S/C29H31N5O5/c1-4-38-29(37)21-12-15-32(16-13-21)25(35)18-39-24-11-8-14-33-27(24)30-20(3)26(28(33)36)23-17-19(2)34(31-23)22-9-6-5-7-10-22/h5-11,14,17,21H,4,12-13,15-16,18H2,1-3H3
InChIKeyCHFTXXQNIUYBNN-UHFFFAOYSA-N
MW529.60 g/mol
LogP3.34
Rot. Bonds7

About ethyl 1-[2-[2-methyl-3-(5-methyl-1-phenylpyrazol-3-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-[2-methyl-3-(5-methyl-1-phenylpyrazol-3-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 42804860) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is ethyl 1-[2-[2-methyl-3-(5-methyl-1-phenylpyrazol-3-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-methyl-3-(5-methyl-1-phenylpyrazol-3-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetyl]piperidine-4-carboxylate
PubChem CID42804860
Molecular FormulaC29H31N5O5
Molecular Weight529.60 g/mol
Exact Mass529.23
IUPAC Nameethyl 1-[2-[2-methyl-3-(5-methyl-1-phenylpyrazol-3-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2cccn3c(=O)c(-c4cc(C)n(-c5ccccc5)n4)c(C)nc23)CC1
InChIInChI=1S/C29H31N5O5/c1-4-38-29(37)21-12-15-32(16-13-21)25(35)18-39-24-11-8-14-33-27(24)30-20(3)26(28(33)36)23-17-19(2)34(31-23)22-9-6-5-7-10-22/h5-11,14,17,21H,4,12-13,15-16,18H2,1-3H3
InChIKeyCHFTXXQNIUYBNN-UHFFFAOYSA-N
XLogP3.34
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[2-[2-methyl-3-(5-methyl-1-phenylpyrazol-3-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

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-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 8628629
ethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate
CID 53090714
ethyl 1-(4-methoxy-6-oxo-1-phenylpyridazine-3-carbonyl)piperidine-4-carboxylate
CID 8553233
ethyl 1-[3-(4-methoxyphenyl)-1-phenylpyrazole-5-carbonyl]piperidine-4-carboxylate
CID 5145752
ethyl 1-(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)piperidine-4-carboxylate
CID 4808931
3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one
CID 42804935
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
ethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate
CID 3330447
ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate
CID 78766115
ethyl 1-[2-[3-(2-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]oxyacetyl]piperidine-4-carboxylate
CID 55311360
ethyl 1-[3-[3,4,6-trimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]propanoyl]piperidine-4-carboxylate
CID 23603484

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-methyl-3-(5-methyl-1-phenylpyrazol-3-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of 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) is ethyl 1-[2-[2-methyl-3-(5-methyl-1-phenylpyrazol-3-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-methyl-3-(5-methyl-1-phenylpyrazol-3-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-methyl-3-(5-methyl-1-phenylpyrazol-3-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COc2cccn3c(=O)c(-c4cc(C)n(-c5ccccc5)n4)c(C)nc23)CC1.
What is the InChIKey of ethyl 1-[2-[2-methyl-3-(5-methyl-1-phenylpyrazol-3-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is CHFTXXQNIUYBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-4-38-29(37)21-12-15-32(16-13-21)25(35)18-39-24-11-8-14-33-27(24)30-20(3)26(28(33)36)23-17-19(2)34(31-23)22-9-6-5-7-10-22/h5-11,14,17,21H,4,12-13,15-16,18H2,1-3H3.
What are the key properties of ethyl 1-[2-[2-methyl-3-(5-methyl-1-phenylpyrazol-3-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-methyl-3-(5-methyl-1-phenylpyrazol-3-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 529.60 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-methyl-3-(5-methyl-1-phenylpyrazol-3-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 42804860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).