1-[7-[6-cyclopropyl-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C41H49F3N8O2 — CID 156546596

About 1-[7-[6-cyclopropyl-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[6-cyclopropyl-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 156546596) has the molecular formula C41H49F3N8O2 and a molecular weight of 742.89 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)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-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• PubChem CID: 156546596
• Molecular Formula: C41H49F3N8O2
• Molecular Weight: 742.89 g/mol
• Exact Mass: 742.39
• IUPAC Name: 1-[7-[6-cyclopropyl-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(N4CCC5(CCN(C)CC5)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
• InChI: InChI=1S/C41H49F3N8O2/c1-4-32(53)52-23-40(24-52)13-17-50(18-14-40)37-29-21-28(27-6-7-27)34(33-26(2)5-8-31-30(33)22-45-48-31)36(54-25-41(42,43)44)35(29)46-38(47-37)51-19-11-39(12-20-51)9-15-49(3)16-10-39/h4-5,8,21-22,27H,1,6-7,9-20,23-25H2,2-3H3,(H,45,48)
• InChIKey: NYADNUWMWJBTNI-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 93.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.89
LogP ≤ 5	7.23
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-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)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-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 156546596) is 1-[7-[6-cyclopropyl-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)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-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)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-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(N4CCC5(CCN(C)CC5)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1.

What is the InChIKey of 1-[7-[6-cyclopropyl-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The InChIKey is NYADNUWMWJBTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F3N8O2/c1-4-32(53)52-23-40(24-52)13-17-50(18-14-40)37-29-21-28(27-6-7-27)34(33-26(2)5-8-31-30(33)22-45-48-31)36(54-25-41(42,43)44)35(29)46-38(47-37)51-19-11-39(12-20-51)9-15-49(3)16-10-39/h4-5,8,21-22,27H,1,6-7,9-20,23-25H2,2-3H3,(H,45,48).

What are the key properties of 1-[7-[6-cyclopropyl-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

1-[7-[6-cyclopropyl-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 742.89 g/mol, XLogP of 7.23, 7 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-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 156546596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).