7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

C25H31N5O4 — CID 74686361

IUPAC7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1cccc(N2CC(O)CN3C4C(=O)N(CCCc5ccccc5)C(=O)N(C)C4NC23)c1
InChIInChI=1S/C25H31N5O4/c1-27-22-21(23(32)28(25(27)33)13-7-10-17-8-4-3-5-9-17)30-16-19(31)15-29(24(30)26-22)18-11-6-12-20(14-18)34-2/h3-6,8-9,11-12,14,19,21-22,24,26,31H,7,10,13,15-16H2,1-2H3
InChIKeyATTZUORDHYCFJY-UHFFFAOYSA-N
MW465.55 g/mol
LogP1.29
Rot. Bonds6

About 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 74686361) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID74686361
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1cccc(N2CC(O)CN3C4C(=O)N(CCCc5ccccc5)C(=O)N(C)C4NC23)c1
InChIInChI=1S/C25H31N5O4/c1-27-22-21(23(32)28(25(27)33)13-7-10-17-8-4-3-5-9-17)30-16-19(31)15-29(24(30)26-22)18-11-6-12-20(14-18)34-2/h3-6,8-9,11-12,14,19,21-22,24,26,31H,7,10,13,15-16H2,1-2H3
InChIKeyATTZUORDHYCFJY-UHFFFAOYSA-N
XLogP1.29
TPSA88.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione with MolForge

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Related Compounds

9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78202864
1-methyl-9-(3-methylphenyl)-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78356980
9-(3-methoxyphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 75653500
1,7-dimethyl-9-(3-methylphenyl)-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74732686
3-benzyl-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74747218
benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate
CID 74686368
9-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73328599
3-[(2,4-dichlorophenyl)methyl]-9-(3-methoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78315614
6-(3-methoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369249
9-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78370021
3-[(4-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74680755
3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78332429

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 74686361) is 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is COc1cccc(N2CC(O)CN3C4C(=O)N(CCCc5ccccc5)C(=O)N(C)C4NC23)c1.
What is the InChIKey of 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is ATTZUORDHYCFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-27-22-21(23(32)28(25(27)33)13-7-10-17-8-4-3-5-9-17)30-16-19(31)15-29(24(30)26-22)18-11-6-12-20(14-18)34-2/h3-6,8-9,11-12,14,19,21-22,24,26,31H,7,10,13,15-16H2,1-2H3.
What are the key properties of 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 465.55 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 74686361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).