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

C30H33ClN2O5S — CID 58762603

IUPAC7-[[2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CC3=C(O)CC(CCc4ccc(OCC5CC5)c(Cl)c4)(C4CCCC4)OC3=O)cc(=O)n12
InChIInChI=1S/C30H33ClN2O5S/c1-18-17-39-29-32-22(14-27(35)33(18)29)13-23-25(34)15-30(38-28(23)36,21-4-2-3-5-21)11-10-19-8-9-26(24(31)12-19)37-16-20-6-7-20/h8-9,12,14,17,20-21,34H,2-7,10-11,13,15-16H2,1H3
InChIKeyTUTADAJSFZUYGU-UHFFFAOYSA-N
MW569.12 g/mol
LogP6.37
Rot. Bonds9

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

7-[[2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 58762603) has the molecular formula C30H33ClN2O5S and a molecular weight of 569.12 g/mol. Its IUPAC name is 7-[[2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID58762603
Molecular FormulaC30H33ClN2O5S
Molecular Weight569.12 g/mol
Exact Mass568.18
IUPAC Name7-[[2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CC3=C(O)CC(CCc4ccc(OCC5CC5)c(Cl)c4)(C4CCCC4)OC3=O)cc(=O)n12
InChIInChI=1S/C30H33ClN2O5S/c1-18-17-39-29-32-22(14-27(35)33(18)29)13-23-25(34)15-30(38-28(23)36,21-4-2-3-5-21)11-10-19-8-9-26(24(31)12-19)37-16-20-6-7-20/h8-9,12,14,17,20-21,34H,2-7,10-11,13,15-16H2,1H3
InChIKeyTUTADAJSFZUYGU-UHFFFAOYSA-N
XLogP6.37
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.12
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[[2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 58762603) is 7-[[2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-4-hydroxy-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-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CC3=C(O)CC(CCc4ccc(OCC5CC5)c(Cl)c4)(C4CCCC4)OC3=O)cc(=O)n12.
What is the InChIKey of 7-[[2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is TUTADAJSFZUYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O5S/c1-18-17-39-29-32-22(14-27(35)33(18)29)13-23-25(34)15-30(38-28(23)36,21-4-2-3-5-21)11-10-19-8-9-26(24(31)12-19)37-16-20-6-7-20/h8-9,12,14,17,20-21,34H,2-7,10-11,13,15-16H2,1H3.
What are the key properties of 7-[[2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 569.12 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 58762603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).