2-[4-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide

C36H39N11O9 — CID 171349417

IUPAC2-[4-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
SMILESCOc1cc2nc(N3CCN(C(=O)c4cn(CCCCOCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C36H39N11O9/c1-54-26-16-21-23(17-27(26)55-2)39-36(41-31(21)37)45-13-11-44(12-14-45)34(52)24-18-46(43-42-24)10-3-4-15-56-19-29(49)38-22-7-5-6-20-30(22)35(53)47(33(20)51)25-8-9-28(48)40-32(25)50/h5-7,16-18,25H,3-4,8-15,19H2,1-2H3,(H,38,49)(H2,37,39,41)(H,40,48,50)
InChIKeyVKPJHTXZQGZIDF-UHFFFAOYSA-N
MW769.78 g/mol
LogP0.62
Rot. Bonds13

About 2-[4-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide

2-[4-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide (PubChem CID 171349417) has the molecular formula C36H39N11O9 and a molecular weight of 769.78 g/mol. Its IUPAC name is 2-[4-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
PubChem CID171349417
Molecular FormulaC36H39N11O9
Molecular Weight769.78 g/mol
Exact Mass769.29
IUPAC Name2-[4-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
SMILESCOc1cc2nc(N3CCN(C(=O)c4cn(CCCCOCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C36H39N11O9/c1-54-26-16-21-23(17-27(26)55-2)39-36(41-31(21)37)45-13-11-44(12-14-45)34(52)24-18-46(43-42-24)10-3-4-15-56-19-29(49)38-22-7-5-6-20-30(22)35(53)47(33(20)51)25-8-9-28(48)40-32(25)50/h5-7,16-18,25H,3-4,8-15,19H2,1-2H3,(H,38,49)(H2,37,39,41)(H,40,48,50)
InChIKeyVKPJHTXZQGZIDF-UHFFFAOYSA-N
XLogP0.62
TPSA246.40 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.78
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?
The IUPAC name of 2-[4-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide (CID 171349417) is 2-[4-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide.
What is the SMILES notation for 2-[4-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?
The canonical SMILES for 2-[4-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide is COc1cc2nc(N3CCN(C(=O)c4cn(CCCCOCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)CC3)nc(N)c2cc1OC.
What is the InChIKey of 2-[4-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?
The InChIKey is VKPJHTXZQGZIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N11O9/c1-54-26-16-21-23(17-27(26)55-2)39-36(41-31(21)37)45-13-11-44(12-14-45)34(52)24-18-46(43-42-24)10-3-4-15-56-19-29(49)38-22-7-5-6-20-30(22)35(53)47(33(20)51)25-8-9-28(48)40-32(25)50/h5-7,16-18,25H,3-4,8-15,19H2,1-2H3,(H,38,49)(H2,37,39,41)(H,40,48,50).
What are the key properties of 2-[4-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?
2-[4-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide has a molecular weight of 769.78 g/mol, XLogP of 0.62, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]triazol-1-yl]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide is sourced from PubChem (CID 171349417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).