2-cyclopentyl-2-[2-[3-ethyl-4-(1,3-oxazol-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one

C30H33N5O4 — CID 58764123

IUPAC2-cyclopentyl-2-[2-[3-ethyl-4-(1,3-oxazol-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
SMILESCCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(C)cn4n3)C(=O)O2)ccc1-c1ncco1
InChIInChI=1S/C30H33N5O4/c1-3-21-14-20(8-9-23(21)27-31-12-13-38-27)10-11-30(22-6-4-5-7-22)16-25(36)24(28(37)39-30)15-26-33-29-32-17-19(2)18-35(29)34-26/h8-9,12-14,17-18,22,36H,3-7,10-11,15-16H2,1-2H3
InChIKeyMMZPDUANVPSQCB-UHFFFAOYSA-N
MW527.63 g/mol
LogP5.51
Rot. Bonds8

About 2-cyclopentyl-2-[2-[3-ethyl-4-(1,3-oxazol-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one

2-cyclopentyl-2-[2-[3-ethyl-4-(1,3-oxazol-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (PubChem CID 58764123) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 2-cyclopentyl-2-[2-[3-ethyl-4-(1,3-oxazol-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-2-[2-[3-ethyl-4-(1,3-oxazol-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
PubChem CID58764123
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC Name2-cyclopentyl-2-[2-[3-ethyl-4-(1,3-oxazol-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
SMILESCCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(C)cn4n3)C(=O)O2)ccc1-c1ncco1
InChIInChI=1S/C30H33N5O4/c1-3-21-14-20(8-9-23(21)27-31-12-13-38-27)10-11-30(22-6-4-5-7-22)16-25(36)24(28(37)39-30)15-26-33-29-32-17-19(2)18-35(29)34-26/h8-9,12-14,17-18,22,36H,3-7,10-11,15-16H2,1-2H3
InChIKeyMMZPDUANVPSQCB-UHFFFAOYSA-N
XLogP5.51
TPSA115.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-cyclopentyl-2-[2-[3-ethyl-4-(1,3-oxazol-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-[2-[3-ethyl-4-(1,3-oxazol-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
The IUPAC name of 2-cyclopentyl-2-[2-[3-ethyl-4-(1,3-oxazol-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (CID 58764123) is 2-cyclopentyl-2-[2-[3-ethyl-4-(1,3-oxazol-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one.
What is the SMILES notation for 2-cyclopentyl-2-[2-[3-ethyl-4-(1,3-oxazol-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
The canonical SMILES for 2-cyclopentyl-2-[2-[3-ethyl-4-(1,3-oxazol-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one is CCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(C)cn4n3)C(=O)O2)ccc1-c1ncco1.
What is the InChIKey of 2-cyclopentyl-2-[2-[3-ethyl-4-(1,3-oxazol-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
The InChIKey is MMZPDUANVPSQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-3-21-14-20(8-9-23(21)27-31-12-13-38-27)10-11-30(22-6-4-5-7-22)16-25(36)24(28(37)39-30)15-26-33-29-32-17-19(2)18-35(29)34-26/h8-9,12-14,17-18,22,36H,3-7,10-11,15-16H2,1-2H3.
What are the key properties of 2-cyclopentyl-2-[2-[3-ethyl-4-(1,3-oxazol-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
2-cyclopentyl-2-[2-[3-ethyl-4-(1,3-oxazol-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one has a molecular weight of 527.63 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-[2-[3-ethyl-4-(1,3-oxazol-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one is sourced from PubChem (CID 58764123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).