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

C37H32N4O2 — CID 136984215

IUPAC3-methoxy-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
SMILESCOc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc3c(cc12)CN([C@H](C)c1ccccc1)C(=O)N3
InChIInChI=1S/C37H32N4O2/c1-26(27-15-7-3-8-16-27)40-25-28-23-32-34(24-33(28)38-36(40)42)41(39-35(32)43-2)37(29-17-9-4-10-18-29,30-19-11-5-12-20-30)31-21-13-6-14-22-31/h3-24,26H,25H2,1-2H3,(H,38,42)/t26-/m1/s1
InChIKeyQJUYSTNGOVTSGC-AREMUKBSSA-N
MW564.69 g/mol
LogP7.99
Rot. Bonds7

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

3-methoxy-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one (PubChem CID 136984215) has the molecular formula C37H32N4O2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 3-methoxy-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name3-methoxy-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
PubChem CID136984215
Molecular FormulaC37H32N4O2
Molecular Weight564.69 g/mol
Exact Mass564.25
IUPAC Name3-methoxy-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
SMILESCOc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc3c(cc12)CN([C@H](C)c1ccccc1)C(=O)N3
InChIInChI=1S/C37H32N4O2/c1-26(27-15-7-3-8-16-27)40-25-28-23-32-34(24-33(28)38-36(40)42)41(39-35(32)43-2)37(29-17-9-4-10-18-29,30-19-11-5-12-20-30)31-21-13-6-14-22-31/h3-24,26H,25H2,1-2H3,(H,38,42)/t26-/m1/s1
InChIKeyQJUYSTNGOVTSGC-AREMUKBSSA-N
XLogP7.99
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
CID 136984246
3-(ethylamino)-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
CID 136984195
6-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
CID 136984209
[3-(2-methoxypyrimidin-5-yl)-7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydropyrazolo[4,5-g]quinazolin-1-yl] formate
CID 137255976
formic acid;3-(2-methoxypyrimidin-5-yl)-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137255975
3-morpholin-4-yl-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 136984248
6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101218
3-bromo-6-[(3-chlorophenyl)methyl]-1-trityl-7,9-dihydro-5H-pyrazolo[4,5-h][1,4]benzodiazepin-8-one
CID 136997182
tert-butyl-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)carbamic acid
CID 118365008
1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 118271830
6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101202
4-(1-phenylethyl)-1,3-dihydroquinoxalin-2-one
CID 117006573

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 3-methoxy-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one (CID 136984215) is 3-methoxy-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 3-methoxy-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 3-methoxy-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one is COc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc3c(cc12)CN([C@H](C)c1ccccc1)C(=O)N3.
What is the InChIKey of 3-methoxy-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is QJUYSTNGOVTSGC-AREMUKBSSA-N. The full InChI is InChI=1S/C37H32N4O2/c1-26(27-15-7-3-8-16-27)40-25-28-23-32-34(24-33(28)38-36(40)42)41(39-35(32)43-2)37(29-17-9-4-10-18-29,30-19-11-5-12-20-30)31-21-13-6-14-22-31/h3-24,26H,25H2,1-2H3,(H,38,42)/t26-/m1/s1.
What are the key properties of 3-methoxy-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one?
3-methoxy-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 564.69 g/mol, XLogP of 7.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 136984215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).