3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one

C36H29IN4O — CID 136984246

IUPAC3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
SMILESCC(c1ccccc1)N1Cc2cc3c(I)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2NC1=O
InChIInChI=1S/C36H29IN4O/c1-25(26-14-6-2-7-15-26)40-24-27-22-31-33(23-32(27)38-35(40)42)41(39-34(31)37)36(28-16-8-3-9-17-28,29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-23,25H,24H2,1H3,(H,38,42)
InChIKeyZMDXJJMLSBFPEH-UHFFFAOYSA-N
MW660.56 g/mol
LogP8.59
Rot. Bonds6

About 3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one

3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one (PubChem CID 136984246) has the molecular formula C36H29IN4O and a molecular weight of 660.56 g/mol. Its IUPAC name is 3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
PubChem CID136984246
Molecular FormulaC36H29IN4O
Molecular Weight660.56 g/mol
Exact Mass660.14
IUPAC Name3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
SMILESCC(c1ccccc1)N1Cc2cc3c(I)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2NC1=O
InChIInChI=1S/C36H29IN4O/c1-25(26-14-6-2-7-15-26)40-24-27-22-31-33(23-32(27)38-35(40)42)41(39-34(31)37)36(28-16-8-3-9-17-28,29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-23,25H,24H2,1H3,(H,38,42)
InChIKeyZMDXJJMLSBFPEH-UHFFFAOYSA-N
XLogP8.59
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.56
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one (CID 136984246) is 3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one is CC(c1ccccc1)N1Cc2cc3c(I)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2NC1=O.
What is the InChIKey of 3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is ZMDXJJMLSBFPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29IN4O/c1-25(26-14-6-2-7-15-26)40-24-27-22-31-33(23-32(27)38-35(40)42)41(39-34(31)37)36(28-16-8-3-9-17-28,29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-23,25H,24H2,1H3,(H,38,42).
What are the key properties of 3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one?
3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 660.56 g/mol, XLogP of 8.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 136984246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).