tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate

C49H55FN6O6 — CID 176914946

About tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate (PubChem CID 176914946) has the molecular formula C49H55FN6O6 and a molecular weight of 843.01 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate
• PubChem CID: 176914946
• Molecular Formula: C49H55FN6O6
• Molecular Weight: 843.01 g/mol
• Exact Mass: 842.42
• IUPAC Name: tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate
• SMILES: C#Cc1ccc(COc2c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(C3CC3)cc3c(N(C)[C@H]4CCN(C(=O)OC(C)(C)C)C4)nc(OC4CC5(COC5)C4)nc23)cc1
• InChI: InChI=1S/C49H55FN6O6/c1-7-30-11-13-31(14-12-30)26-60-44-42(41-29(2)38(50)21-39-37(41)24-51-56(39)40-10-8-9-19-59-40)35(32-15-16-32)20-36-43(44)52-46(61-34-22-49(23-34)27-58-28-49)53-45(36)54(6)33-17-18-55(25-33)47(57)62-48(3,4)5/h1,11-14,20-21,24,32-34,40H,8-10,15-19,22-23,25-28H2,2-6H3/t33-,40?/m0/s1
• InChIKey: WHVXYPFZEUMYBB-NTLJKDLGSA-N
• XLogP: 9.23
• TPSA: 113.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.01
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate (CID 176914946) is tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate is C#Cc1ccc(COc2c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(C3CC3)cc3c(N(C)[C@H]4CCN(C(=O)OC(C)(C)C)C4)nc(OC4CC5(COC5)C4)nc23)cc1.

What is the InChIKey of tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?

The InChIKey is WHVXYPFZEUMYBB-NTLJKDLGSA-N. The full InChI is InChI=1S/C49H55FN6O6/c1-7-30-11-13-31(14-12-30)26-60-44-42(41-29(2)38(50)21-39-37(41)24-51-56(39)40-10-8-9-19-59-40)35(32-15-16-32)20-36-43(44)52-46(61-34-22-49(23-34)27-58-28-49)53-45(36)54(6)33-17-18-55(25-33)47(57)62-48(3,4)5/h1,11-14,20-21,24,32-34,40H,8-10,15-19,22-23,25-28H2,2-6H3/t33-,40?/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 843.01 g/mol, XLogP of 9.23, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176914946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).