1-[7-[6-cyclopropyl-2-[9-(2-methoxyethyl)-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

C43H53F3N8O3 — CID 156546431

About 1-[7-[6-cyclopropyl-2-[9-(2-methoxyethyl)-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-(2-methoxyethyl)-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 156546431) has the molecular formula C43H53F3N8O3 and a molecular weight of 786.94 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-2-[9-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 156546431
• Molecular Formula: C43H53F3N8O3
• Molecular Weight: 786.94 g/mol
• Exact Mass: 786.42
• IUPAC Name: 1-[7-[6-cyclopropyl-2-[9-(2-methoxyethyl)-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(CCOC)CC5)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
• InChI: InChI=1S/C43H53F3N8O3/c1-4-34(55)54-25-42(26-54)13-17-52(18-14-42)39-31-23-30(29-6-7-29)36(35-28(2)5-8-33-32(35)24-47-50-33)38(57-27-43(44,45)46)37(31)48-40(49-39)53-19-11-41(12-20-53)9-15-51(16-10-41)21-22-56-3/h4-5,8,23-24,29H,1,6-7,9-22,25-27H2,2-3H3,(H,47,50)
• InChIKey: NCGKZQHVYGRYLD-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.94
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2-methoxyethyl)-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-(2-methoxyethyl)-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 156546431) is 1-[7-[6-cyclopropyl-2-[9-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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(CCOC)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-(2-methoxyethyl)-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 NCGKZQHVYGRYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53F3N8O3/c1-4-34(55)54-25-42(26-54)13-17-52(18-14-42)39-31-23-30(29-6-7-29)36(35-28(2)5-8-33-32(35)24-47-50-33)38(57-27-43(44,45)46)37(31)48-40(49-39)53-19-11-41(12-20-53)9-15-51(16-10-41)21-22-56-3/h4-5,8,23-24,29H,1,6-7,9-22,25-27H2,2-3H3,(H,47,50).

What are the key properties of 1-[7-[6-cyclopropyl-2-[9-(2-methoxyethyl)-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-(2-methoxyethyl)-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 786.94 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-cyclopropyl-2-[9-(2-methoxyethyl)-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 156546431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).