tert-butyl 6-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate

C28H30N6O6 — CID 69077685

About tert-butyl 6-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate

tert-butyl 6-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate (PubChem CID 69077685) has the molecular formula C28H30N6O6 and a molecular weight of 546.58 g/mol. Its IUPAC name is tert-butyl 6-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate
• PubChem CID: 69077685
• Molecular Formula: C28H30N6O6
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.22
• IUPAC Name: tert-butyl 6-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate
• SMILES: COc1cc2ncnc(Oc3cnn(CC(=O)Nc4ccc5c(c4)N(C(=O)OC(C)(C)C)CC5)c3)c2cc1OC
• InChI: InChI=1S/C28H30N6O6/c1-28(2,3)40-27(36)34-9-8-17-6-7-18(10-22(17)34)32-25(35)15-33-14-19(13-31-33)39-26-20-11-23(37-4)24(38-5)12-21(20)29-16-30-26/h6-7,10-14,16H,8-9,15H2,1-5H3,(H,32,35)
• InChIKey: XAZUPOKTVJAXTE-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate?

The IUPAC name of tert-butyl 6-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate (CID 69077685) is tert-butyl 6-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate.

What is the SMILES notation for tert-butyl 6-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate?

The canonical SMILES for tert-butyl 6-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate is COc1cc2ncnc(Oc3cnn(CC(=O)Nc4ccc5c(c4)N(C(=O)OC(C)(C)C)CC5)c3)c2cc1OC.

What is the InChIKey of tert-butyl 6-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate?

The InChIKey is XAZUPOKTVJAXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O6/c1-28(2,3)40-27(36)34-9-8-17-6-7-18(10-22(17)34)32-25(35)15-33-14-19(13-31-33)39-26-20-11-23(37-4)24(38-5)12-21(20)29-16-30-26/h6-7,10-14,16H,8-9,15H2,1-5H3,(H,32,35).

What are the key properties of tert-butyl 6-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate?

tert-butyl 6-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate has a molecular weight of 546.58 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 69077685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).