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

C59H53N7O11 — CID 177159114

About 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

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 (PubChem CID 177159114) has the molecular formula C59H53N7O11 and a molecular weight of 1036.11 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 177159114
• Molecular Formula: C59H53N7O11
• Molecular Weight: 1036.11 g/mol
• Exact Mass: 1035.38
• IUPAC Name: 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
• SMILES: COc1ccc(CCn2c(CCN3C(=O)c4ccccc4C3=O)nc3c(C)cc(CCOc4cc(CCn5c(CCN6C(=O)c7ccccc7C6=O)nc6c(N=O)cc(C)cc6c5=O)ccc4OC)cc3c2=O)cc1OC
• InChI: InChI=1S/C59H53N7O11/c1-34-28-43-53(45(29-34)62-73)61-51(21-26-66-56(69)41-12-8-9-13-42(41)57(66)70)64(58(43)71)24-19-37-15-17-47(75-4)49(33-37)77-27-22-38-30-35(2)52-44(31-38)59(72)63(23-18-36-14-16-46(74-3)48(32-36)76-5)50(60-52)20-25-65-54(67)39-10-6-7-11-40(39)55(65)68/h6-17,28-33H,18-27H2,1-5H3
• InChIKey: XTVAJISNDWHLKX-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 210.89 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.11
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(CCn2c(CCN3C(=O)c4ccccc4C3=O)nc3c(C)cc(CCOc4cc(CCn5c(CCN6C(=O)c7ccccc7C6=O)nc6c(N=O)cc(C)cc6c5=O)ccc4OC)cc3c2=O)cc1OC.

What is the InChIKey of 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?

The InChIKey is XTVAJISNDWHLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H53N7O11/c1-34-28-43-53(45(29-34)62-73)61-51(21-26-66-56(69)41-12-8-9-13-42(41)57(66)70)64(58(43)71)24-19-37-15-17-47(75-4)49(33-37)77-27-22-38-30-35(2)52-44(31-38)59(72)63(23-18-36-14-16-46(74-3)48(32-36)76-5)50(60-52)20-25-65-54(67)39-10-6-7-11-40(39)55(65)68/h6-17,28-33H,18-27H2,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 1036.11 g/mol, XLogP of 7.93, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 177159114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).