4-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C36H42N6O4 — CID 141371273

IUPAC4-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-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(C2CCC(OCC3(O)CCCC3)CC2)c2ncnn12
InChIInChI=1S/C36H42N6O4/c1-2-8-32-30(20-24-11-16-28(25-9-4-3-5-10-25)29(19-24)31-21-33(43)40-39-31)34(44)41(35-37-23-38-42(32)35)26-12-14-27(15-13-26)46-22-36(45)17-6-7-18-36/h3-5,9-11,16,19,23,26-27,45H,2,6-8,12-15,17-18,20-22H2,1H3,(H,40,43)
InChIKeyHOYFOXGXFNZINE-UHFFFAOYSA-N
MW622.77 g/mol
LogP5.13
Rot. Bonds10

About 4-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-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-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-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 141371273) has the molecular formula C36H42N6O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is 4-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-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-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-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 CID141371273
Molecular FormulaC36H42N6O4
Molecular Weight622.77 g/mol
Exact Mass622.33
IUPAC Name4-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-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(C2CCC(OCC3(O)CCCC3)CC2)c2ncnn12
InChIInChI=1S/C36H42N6O4/c1-2-8-32-30(20-24-11-16-28(25-9-4-3-5-10-25)29(19-24)31-21-33(43)40-39-31)34(44)41(35-37-23-38-42(32)35)26-12-14-27(15-13-26)46-22-36(45)17-6-7-18-36/h3-5,9-11,16,19,23,26-27,45H,2,6-8,12-15,17-18,20-22H2,1H3,(H,40,43)
InChIKeyHOYFOXGXFNZINE-UHFFFAOYSA-N
XLogP5.13
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-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-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-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-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-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 141371273) is 4-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-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-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-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-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-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(C2CCC(OCC3(O)CCCC3)CC2)c2ncnn12.
What is the InChIKey of 4-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-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 HOYFOXGXFNZINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O4/c1-2-8-32-30(20-24-11-16-28(25-9-4-3-5-10-25)29(19-24)31-21-33(43)40-39-31)34(44)41(35-37-23-38-42(32)35)26-12-14-27(15-13-26)46-22-36(45)17-6-7-18-36/h3-5,9-11,16,19,23,26-27,45H,2,6-8,12-15,17-18,20-22H2,1H3,(H,40,43).
What are the key properties of 4-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-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-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-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 622.77 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-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 141371273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).