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

C30H34N6O8 — CID 69081458

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

tert-butyl 6-[[2-[4-[7-(2,3-dihydroxypropoxy)-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate (PubChem CID 69081458) has the molecular formula C30H34N6O8 and a molecular weight of 606.64 g/mol. Its IUPAC name is tert-butyl 6-[[2-[4-[7-(2,3-dihydroxypropoxy)-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[[2-[4-[7-(2,3-dihydroxypropoxy)-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate
• PubChem CID: 69081458
• Molecular Formula: C30H34N6O8
• Molecular Weight: 606.64 g/mol
• Exact Mass: 606.24
• IUPAC Name: tert-butyl 6-[[2-[4-[7-(2,3-dihydroxypropoxy)-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate
• SMILES: COc1cc2c(Oc3cnn(CC(=O)Nc4ccc5c(c4)N(C(=O)OC(C)(C)C)CC5)c3)ncnc2cc1OCC(O)CO
• InChI: InChI=1S/C30H34N6O8/c1-30(2,3)44-29(40)36-8-7-18-5-6-19(9-24(18)36)34-27(39)14-35-13-21(12-33-35)43-28-22-10-25(41-4)26(42-16-20(38)15-37)11-23(22)31-17-32-28/h5-6,9-13,17,20,37-38H,7-8,14-16H2,1-4H3,(H,34,39)
• InChIKey: HMEQLZLPAKAOIR-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 170.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.64
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of tert-butyl 6-[[2-[4-[7-(2,3-dihydroxypropoxy)-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate (CID 69081458) is tert-butyl 6-[[2-[4-[7-(2,3-dihydroxypropoxy)-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate.

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

The canonical SMILES for tert-butyl 6-[[2-[4-[7-(2,3-dihydroxypropoxy)-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate is COc1cc2c(Oc3cnn(CC(=O)Nc4ccc5c(c4)N(C(=O)OC(C)(C)C)CC5)c3)ncnc2cc1OCC(O)CO.

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

The InChIKey is HMEQLZLPAKAOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O8/c1-30(2,3)44-29(40)36-8-7-18-5-6-19(9-24(18)36)34-27(39)14-35-13-21(12-33-35)43-28-22-10-25(41-4)26(42-16-20(38)15-37)11-23(22)31-17-32-28/h5-6,9-13,17,20,37-38H,7-8,14-16H2,1-4H3,(H,34,39).

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

tert-butyl 6-[[2-[4-[7-(2,3-dihydroxypropoxy)-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate has a molecular weight of 606.64 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[2-[4-[7-(2,3-dihydroxypropoxy)-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 69081458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).