6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[5-ethyl-4-hydroxy-2-(2-methylpropoxy)phenyl]ethyl]oxane-2,4-dione

C32H42N4O5 — CID 91492486

IUPAC6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[5-ethyl-4-hydroxy-2-(2-methylpropoxy)phenyl]ethyl]oxane-2,4-dione
SMILESCCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c(OCC(C)C)cc1O
InChIInChI=1S/C32H42N4O5/c1-6-22-14-23(28(16-26(22)37)40-18-19(2)3)11-12-32(24-9-7-8-10-24)17-27(38)25(30(39)41-32)15-29-34-31-33-20(4)13-21(5)36(31)35-29/h13-14,16,19,24-25,37H,6-12,15,17-18H2,1-5H3
InChIKeyAKADCPWJWMGUND-UHFFFAOYSA-N
MW562.71 g/mol
LogP5.28
Rot. Bonds10

About 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[5-ethyl-4-hydroxy-2-(2-methylpropoxy)phenyl]ethyl]oxane-2,4-dione

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[5-ethyl-4-hydroxy-2-(2-methylpropoxy)phenyl]ethyl]oxane-2,4-dione (PubChem CID 91492486) has the molecular formula C32H42N4O5 and a molecular weight of 562.71 g/mol. Its IUPAC name is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[5-ethyl-4-hydroxy-2-(2-methylpropoxy)phenyl]ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[5-ethyl-4-hydroxy-2-(2-methylpropoxy)phenyl]ethyl]oxane-2,4-dione
PubChem CID91492486
Molecular FormulaC32H42N4O5
Molecular Weight562.71 g/mol
Exact Mass562.32
IUPAC Name6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[5-ethyl-4-hydroxy-2-(2-methylpropoxy)phenyl]ethyl]oxane-2,4-dione
SMILESCCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c(OCC(C)C)cc1O
InChIInChI=1S/C32H42N4O5/c1-6-22-14-23(28(16-26(22)37)40-18-19(2)3)11-12-32(24-9-7-8-10-24)17-27(38)25(30(39)41-32)15-29-34-31-33-20(4)13-21(5)36(31)35-29/h13-14,16,19,24-25,37H,6-12,15,17-18H2,1-5H3
InChIKeyAKADCPWJWMGUND-UHFFFAOYSA-N
XLogP5.28
TPSA115.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[5-ethyl-4-hydroxy-2-(2-methylpropoxy)phenyl]ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[5-ethyl-4-hydroxy-2-(2-methylpropoxy)phenyl]ethyl]oxane-2,4-dione (CID 91492486) is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[5-ethyl-4-hydroxy-2-(2-methylpropoxy)phenyl]ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[5-ethyl-4-hydroxy-2-(2-methylpropoxy)phenyl]ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[5-ethyl-4-hydroxy-2-(2-methylpropoxy)phenyl]ethyl]oxane-2,4-dione is CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c(OCC(C)C)cc1O.
What is the InChIKey of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[5-ethyl-4-hydroxy-2-(2-methylpropoxy)phenyl]ethyl]oxane-2,4-dione?
The InChIKey is AKADCPWJWMGUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O5/c1-6-22-14-23(28(16-26(22)37)40-18-19(2)3)11-12-32(24-9-7-8-10-24)17-27(38)25(30(39)41-32)15-29-34-31-33-20(4)13-21(5)36(31)35-29/h13-14,16,19,24-25,37H,6-12,15,17-18H2,1-5H3.
What are the key properties of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[5-ethyl-4-hydroxy-2-(2-methylpropoxy)phenyl]ethyl]oxane-2,4-dione?
6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[5-ethyl-4-hydroxy-2-(2-methylpropoxy)phenyl]ethyl]oxane-2,4-dione has a molecular weight of 562.71 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[5-ethyl-4-hydroxy-2-(2-methylpropoxy)phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 91492486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).