1-[7-[6-cyclopropyl-2-(1-cyclopropylpiperidin-4-yl)oxy-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C39H47N7O3 — CID 139520579

About 1-[7-[6-cyclopropyl-2-(1-cyclopropylpiperidin-4-yl)oxy-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[6-cyclopropyl-2-(1-cyclopropylpiperidin-4-yl)oxy-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 139520579) has the molecular formula C39H47N7O3 and a molecular weight of 661.85 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-2-(1-cyclopropylpiperidin-4-yl)oxy-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[6-cyclopropyl-2-(1-cyclopropylpiperidin-4-yl)oxy-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• PubChem CID: 139520579
• Molecular Formula: C39H47N7O3
• Molecular Weight: 661.85 g/mol
• Exact Mass: 661.37
• IUPAC Name: 1-[7-[6-cyclopropyl-2-(1-cyclopropylpiperidin-4-yl)oxy-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(OC4CCN(C5CC5)CC4)nc4c(OCC)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
• InChI: InChI=1S/C39H47N7O3/c1-4-32(47)46-22-39(23-46)14-18-45(19-15-39)37-29-20-28(25-7-8-25)34(33-24(3)6-11-31-30(33)21-40-43-31)36(48-5-2)35(29)41-38(42-37)49-27-12-16-44(17-13-27)26-9-10-26/h4,6,11,20-21,25-27H,1,5,7-10,12-19,22-23H2,2-3H3,(H,40,43)
• InChIKey: FUDAKPYYSWLTLD-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 99.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.85
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-cyclopropyl-2-(1-cyclopropylpiperidin-4-yl)oxy-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[6-cyclopropyl-2-(1-cyclopropylpiperidin-4-yl)oxy-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 139520579) is 1-[7-[6-cyclopropyl-2-(1-cyclopropylpiperidin-4-yl)oxy-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[6-cyclopropyl-2-(1-cyclopropylpiperidin-4-yl)oxy-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[6-cyclopropyl-2-(1-cyclopropylpiperidin-4-yl)oxy-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(OC4CCN(C5CC5)CC4)nc4c(OCC)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1.

What is the InChIKey of 1-[7-[6-cyclopropyl-2-(1-cyclopropylpiperidin-4-yl)oxy-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The InChIKey is FUDAKPYYSWLTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N7O3/c1-4-32(47)46-22-39(23-46)14-18-45(19-15-39)37-29-20-28(25-7-8-25)34(33-24(3)6-11-31-30(33)21-40-43-31)36(48-5-2)35(29)41-38(42-37)49-27-12-16-44(17-13-27)26-9-10-26/h4,6,11,20-21,25-27H,1,5,7-10,12-19,22-23H2,2-3H3,(H,40,43).

What are the key properties of 1-[7-[6-cyclopropyl-2-(1-cyclopropylpiperidin-4-yl)oxy-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

1-[7-[6-cyclopropyl-2-(1-cyclopropylpiperidin-4-yl)oxy-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 661.85 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-cyclopropyl-2-(1-cyclopropylpiperidin-4-yl)oxy-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 139520579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).