acetic acid;3-benzyl-7-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-phenylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione

C36H34N4O5 — CID 143367067

IUPACacetic acid;3-benzyl-7-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-phenylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(=O)O.COc1ccc(Cn2c(=O)n(C)c(=O)c3c(Cc4ccccc4)n(Cc4ccc(-c5ccccc5)cc4)nc32)cc1
InChIInChI=1S/C34H30N4O3.C2H4O2/c1-36-33(39)31-30(21-24-9-5-3-6-10-24)38(23-26-13-17-28(18-14-26)27-11-7-4-8-12-27)35-32(31)37(34(36)40)22-25-15-19-29(41-2)20-16-25;1-2(3)4/h3-20H,21-23H2,1-2H3;1H3,(H,3,4)
InChIKeyVWVWDSAMGOTYDC-UHFFFAOYSA-N
MW602.69 g/mol
LogP5.35
Rot. Bonds8

About acetic acid;3-benzyl-7-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-phenylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione

acetic acid;3-benzyl-7-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-phenylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 143367067) has the molecular formula C36H34N4O5 and a molecular weight of 602.69 g/mol. Its IUPAC name is acetic acid;3-benzyl-7-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-phenylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Nameacetic acid;3-benzyl-7-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-phenylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID143367067
Molecular FormulaC36H34N4O5
Molecular Weight602.69 g/mol
Exact Mass602.25
IUPAC Nameacetic acid;3-benzyl-7-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-phenylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(=O)O.COc1ccc(Cn2c(=O)n(C)c(=O)c3c(Cc4ccccc4)n(Cc4ccc(-c5ccccc5)cc4)nc32)cc1
InChIInChI=1S/C34H30N4O3.C2H4O2/c1-36-33(39)31-30(21-24-9-5-3-6-10-24)38(23-26-13-17-28(18-14-26)27-11-7-4-8-12-27)35-32(31)37(34(36)40)22-25-15-19-29(41-2)20-16-25;1-2(3)4/h3-20H,21-23H2,1-2H3;1H3,(H,3,4)
InChIKeyVWVWDSAMGOTYDC-UHFFFAOYSA-N
XLogP5.35
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-benzyl-5-(4-methoxyphenyl)-3-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 39348633
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
6-benzyl-5-chloro-3-(4-methoxybenzoyl)-1-[(4-methoxyphenyl)methyl]pyrazin-2-one
CID 53242453
3-[3-(2-hydroxyethoxy)phenyl]-2-[[3-(4-methoxyphenoxy)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 69426667
7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione
CID 135269355
2-benzyl-4-methyl-6-phenyl-1,2,4-triazine-3,5-dione
CID 171781819
N-[5-benzyl-4-(4-methoxyphenyl)-1-methylimidazol-2-yl]-4-chlorobenzamide
CID 135349193
1-benzyl-7-chloro-3-methyl-6-phenylpteridine-2,4-dione
CID 11463083
1-benzyl-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 90682255
methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
CID 145427559
5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one
CID 59016044
2-benzyl-4-(4-methoxyphenyl)pyridazin-3-one
CID 56927385

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-benzyl-7-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-phenylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of acetic acid;3-benzyl-7-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-phenylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 143367067) is acetic acid;3-benzyl-7-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-phenylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for acetic acid;3-benzyl-7-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-phenylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for acetic acid;3-benzyl-7-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-phenylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is CC(=O)O.COc1ccc(Cn2c(=O)n(C)c(=O)c3c(Cc4ccccc4)n(Cc4ccc(-c5ccccc5)cc4)nc32)cc1.
What is the InChIKey of acetic acid;3-benzyl-7-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-phenylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is VWVWDSAMGOTYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O3.C2H4O2/c1-36-33(39)31-30(21-24-9-5-3-6-10-24)38(23-26-13-17-28(18-14-26)27-11-7-4-8-12-27)35-32(31)37(34(36)40)22-25-15-19-29(41-2)20-16-25;1-2(3)4/h3-20H,21-23H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;3-benzyl-7-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-phenylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
acetic acid;3-benzyl-7-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-phenylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 602.69 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-benzyl-7-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-phenylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 143367067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).