4-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxoquinazolin-6-yl]ethyl]-2-[2-[4-oxo-3-(2-pyrazol-1-ylethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione

C53H46N8O8 — CID 177159063

IUPAC4-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxoquinazolin-6-yl]ethyl]-2-[2-[4-oxo-3-(2-pyrazol-1-ylethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(CCn2c(CCN3C(=O)c4ccccc4C3=O)nc3ccc(CCc4cccc5c4C(=O)N(CCc4nc6ccccc6c(=O)n4CCn4cccn4)C5=O)cc3c2=O)cc1OC
InChIInChI=1S/C53H46N8O8/c1-68-43-20-17-34(32-44(43)69-2)21-26-58-45(22-27-60-48(62)36-10-3-4-11-37(36)49(60)63)56-42-19-16-33(31-40(42)52(58)66)15-18-35-9-7-13-39-47(35)53(67)61(51(39)65)28-23-46-55-41-14-6-5-12-38(41)50(64)59(46)30-29-57-25-8-24-54-57/h3-14,16-17,19-20,24-25,31-32H,15,18,21-23,26-30H2,1-2H3
InChIKeySFARLBCYTMNDHJ-UHFFFAOYSA-N
MW923.00 g/mol
LogP5.73
Rot. Bonds17

About 4-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxoquinazolin-6-yl]ethyl]-2-[2-[4-oxo-3-(2-pyrazol-1-ylethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione

4-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxoquinazolin-6-yl]ethyl]-2-[2-[4-oxo-3-(2-pyrazol-1-ylethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 177159063) has the molecular formula C53H46N8O8 and a molecular weight of 923.00 g/mol. Its IUPAC name is 4-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxoquinazolin-6-yl]ethyl]-2-[2-[4-oxo-3-(2-pyrazol-1-ylethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxoquinazolin-6-yl]ethyl]-2-[2-[4-oxo-3-(2-pyrazol-1-ylethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione
PubChem CID177159063
Molecular FormulaC53H46N8O8
Molecular Weight923.00 g/mol
Exact Mass922.34
IUPAC Name4-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxoquinazolin-6-yl]ethyl]-2-[2-[4-oxo-3-(2-pyrazol-1-ylethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(CCn2c(CCN3C(=O)c4ccccc4C3=O)nc3ccc(CCc4cccc5c4C(=O)N(CCc4nc6ccccc6c(=O)n4CCn4cccn4)C5=O)cc3c2=O)cc1OC
InChIInChI=1S/C53H46N8O8/c1-68-43-20-17-34(32-44(43)69-2)21-26-58-45(22-27-60-48(62)36-10-3-4-11-37(36)49(60)63)56-42-19-16-33(31-40(42)52(58)66)15-18-35-9-7-13-39-47(35)53(67)61(51(39)65)28-23-46-55-41-14-6-5-12-38(41)50(64)59(46)30-29-57-25-8-24-54-57/h3-14,16-17,19-20,24-25,31-32H,15,18,21-23,26-30H2,1-2H3
InChIKeySFARLBCYTMNDHJ-UHFFFAOYSA-N
XLogP5.73
TPSA180.82 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.00
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxoquinazolin-6-yl]ethyl]-2-[2-[4-oxo-3-(2-pyrazol-1-ylethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-(2-morpholin-4-ylethyl)isoindole-1,3-dione
CID 177159086
2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione
CID 177159194
2-[2-[6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
CID 177158980
2-[3-[3-[2-(3,4-diethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione;hydrochloride
CID 163328708
2-[2-[3-[2-(2-methylpyrimidin-5-yl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
CID 177158994
2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
CID 41078081
2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-[5-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-8-nitroso-4-oxoquinazolin-3-yl]ethyl]-2-methoxyphenoxy]ethyl]-8-methyl-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
CID 177159114
2-[2-[7-(4-acetylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4H-isoquinoline-1,3-dione
CID 177158470
2-[2-[4-oxo-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione
CID 177159055
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3245246
2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
CID 1366773
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1155446

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxoquinazolin-6-yl]ethyl]-2-[2-[4-oxo-3-(2-pyrazol-1-ylethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 4-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxoquinazolin-6-yl]ethyl]-2-[2-[4-oxo-3-(2-pyrazol-1-ylethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione (CID 177159063) is 4-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxoquinazolin-6-yl]ethyl]-2-[2-[4-oxo-3-(2-pyrazol-1-ylethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxoquinazolin-6-yl]ethyl]-2-[2-[4-oxo-3-(2-pyrazol-1-ylethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 4-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxoquinazolin-6-yl]ethyl]-2-[2-[4-oxo-3-(2-pyrazol-1-ylethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione is COc1ccc(CCn2c(CCN3C(=O)c4ccccc4C3=O)nc3ccc(CCc4cccc5c4C(=O)N(CCc4nc6ccccc6c(=O)n4CCn4cccn4)C5=O)cc3c2=O)cc1OC.
What is the InChIKey of 4-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxoquinazolin-6-yl]ethyl]-2-[2-[4-oxo-3-(2-pyrazol-1-ylethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is SFARLBCYTMNDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46N8O8/c1-68-43-20-17-34(32-44(43)69-2)21-26-58-45(22-27-60-48(62)36-10-3-4-11-37(36)49(60)63)56-42-19-16-33(31-40(42)52(58)66)15-18-35-9-7-13-39-47(35)53(67)61(51(39)65)28-23-46-55-41-14-6-5-12-38(41)50(64)59(46)30-29-57-25-8-24-54-57/h3-14,16-17,19-20,24-25,31-32H,15,18,21-23,26-30H2,1-2H3.
What are the key properties of 4-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxoquinazolin-6-yl]ethyl]-2-[2-[4-oxo-3-(2-pyrazol-1-ylethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione?
4-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxoquinazolin-6-yl]ethyl]-2-[2-[4-oxo-3-(2-pyrazol-1-ylethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 923.00 g/mol, XLogP of 5.73, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxoquinazolin-6-yl]ethyl]-2-[2-[4-oxo-3-(2-pyrazol-1-ylethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 177159063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).