7-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C27H30N2O5S — CID 58762525

IUPAC7-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3cc(=O)n4c(C)csc4n3)C(=O)O2)cc1
InChIInChI=1S/C27H30N2O5S/c1-17-16-35-26-28-20(14-24(31)29(17)26)13-22-23(30)15-27(34-25(22)32,19-5-3-4-6-19)12-11-18-7-9-21(33-2)10-8-18/h7-10,14,16,19,30H,3-6,11-13,15H2,1-2H3
InChIKeyDIEQVHNTOGDLPW-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.94
Rot. Bonds7

About 7-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 58762525) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 7-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID58762525
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name7-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3cc(=O)n4c(C)csc4n3)C(=O)O2)cc1
InChIInChI=1S/C27H30N2O5S/c1-17-16-35-26-28-20(14-24(31)29(17)26)13-22-23(30)15-27(34-25(22)32,19-5-3-4-6-19)12-11-18-7-9-21(33-2)10-8-18/h7-10,14,16,19,30H,3-6,11-13,15H2,1-2H3
InChIKeyDIEQVHNTOGDLPW-UHFFFAOYSA-N
XLogP4.94
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 58762525) is 7-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3cc(=O)n4c(C)csc4n3)C(=O)O2)cc1.
What is the InChIKey of 7-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DIEQVHNTOGDLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-17-16-35-26-28-20(14-24(31)29(17)26)13-22-23(30)15-27(34-25(22)32,19-5-3-4-6-19)12-11-18-7-9-21(33-2)10-8-18/h7-10,14,16,19,30H,3-6,11-13,15H2,1-2H3.
What are the key properties of 7-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 494.61 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 58762525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).