4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C35H40N6O4 — CID 141371215

IUPAC4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(C2CCC3(CC2)OCC(C)(C)CO3)c2ncnn12
InChIInChI=1S/C35H40N6O4/c1-4-8-30-28(18-23-11-12-26(24-9-6-5-7-10-24)27(17-23)29-19-31(42)39-38-29)32(43)40(33-36-22-37-41(30)33)25-13-15-35(16-14-25)44-20-34(2,3)21-45-35/h5-7,9-12,17,22,25H,4,8,13-16,18-21H2,1-3H3,(H,39,42)
InChIKeyOIMOXPWPEXDNAX-UHFFFAOYSA-N
MW608.74 g/mol
LogP5.21
Rot. Bonds7

About 4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 141371215) has the molecular formula C35H40N6O4 and a molecular weight of 608.74 g/mol. Its IUPAC name is 4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID141371215
Molecular FormulaC35H40N6O4
Molecular Weight608.74 g/mol
Exact Mass608.31
IUPAC Name4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(C2CCC3(CC2)OCC(C)(C)CO3)c2ncnn12
InChIInChI=1S/C35H40N6O4/c1-4-8-30-28(18-23-11-12-26(24-9-6-5-7-10-24)27(17-23)29-19-31(42)39-38-29)32(43)40(33-36-22-37-41(30)33)25-13-15-35(16-14-25)44-20-34(2,3)21-45-35/h5-7,9-12,17,22,25H,4,8,13-16,18-21H2,1-3H3,(H,39,42)
InChIKeyOIMOXPWPEXDNAX-UHFFFAOYSA-N
XLogP5.21
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 141371215) is 4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(C2CCC3(CC2)OCC(C)(C)CO3)c2ncnn12.
What is the InChIKey of 4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is OIMOXPWPEXDNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O4/c1-4-8-30-28(18-23-11-12-26(24-9-6-5-7-10-24)27(17-23)29-19-31(42)39-38-29)32(43)40(33-36-22-37-41(30)33)25-13-15-35(16-14-25)44-20-34(2,3)21-45-35/h5-7,9-12,17,22,25H,4,8,13-16,18-21H2,1-3H3,(H,39,42).
What are the key properties of 4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 608.74 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 141371215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).