(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate

C27H25N3O4S — CID 55373514

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
SMILESCc1ccc(N2C(=O)CCC(C(=O)OCc3cc(=O)n4cc(C)ccc4n3)C2c2cccs2)cc1
InChIInChI=1S/C27H25N3O4S/c1-17-5-8-20(9-6-17)30-24(31)12-10-21(26(30)22-4-3-13-35-22)27(33)34-16-19-14-25(32)29-15-18(2)7-11-23(29)28-19/h3-9,11,13-15,21,26H,10,12,16H2,1-2H3
InChIKeyTUVBZXZLRCEIPB-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.60
Rot. Bonds5

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate (PubChem CID 55373514) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
PubChem CID55373514
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
SMILESCc1ccc(N2C(=O)CCC(C(=O)OCc3cc(=O)n4cc(C)ccc4n3)C2c2cccs2)cc1
InChIInChI=1S/C27H25N3O4S/c1-17-5-8-20(9-6-17)30-24(31)12-10-21(26(30)22-4-3-13-35-22)27(33)34-16-19-14-25(32)29-15-18(2)7-11-23(29)28-19/h3-9,11,13-15,21,26H,10,12,16H2,1-2H3
InChIKeyTUVBZXZLRCEIPB-UHFFFAOYSA-N
XLogP4.60
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate (CID 55373514) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate is Cc1ccc(N2C(=O)CCC(C(=O)OCc3cc(=O)n4cc(C)ccc4n3)C2c2cccs2)cc1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate?
The InChIKey is TUVBZXZLRCEIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-17-5-8-20(9-6-17)30-24(31)12-10-21(26(30)22-4-3-13-35-22)27(33)34-16-19-14-25(32)29-15-18(2)7-11-23(29)28-19/h3-9,11,13-15,21,26H,10,12,16H2,1-2H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate is sourced from PubChem (CID 55373514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).