tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C61H59FN6O5 — CID 171604316

About tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 171604316) has the molecular formula C61H59FN6O5 and a molecular weight of 975.18 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 171604316
• Molecular Formula: C61H59FN6O5
• Molecular Weight: 975.18 g/mol
• Exact Mass: 974.45
• IUPAC Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: C#Cc1ccc(COc2c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(C3CC3)cc3c(N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)nc(O[C@H](C)COC)nc23)cc1
• InChI: InChI=1S/C61H59FN6O5/c1-8-40-24-26-41(27-25-40)37-71-56-54(53-39(3)51(62)32-52-50(53)35-68(65-52)61(43-18-12-9-13-19-43,44-20-14-10-15-21-44)45-22-16-11-17-23-45)48(42-28-29-42)31-49-55(56)63-58(72-38(2)36-70-7)64-57(49)66-33-47-30-46(66)34-67(47)59(69)73-60(4,5)6/h1,9-27,31-32,35,38,42,46-47H,28-30,33-34,36-37H2,2-7H3/t38-,46+,47+/m1/s1
• InChIKey: WGJIMCODPCPNQQ-RSVCRQDCSA-N
• XLogP: 11.98
• TPSA: 104.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.18
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 171604316) is tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is C#Cc1ccc(COc2c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(C3CC3)cc3c(N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)nc(O[C@H](C)COC)nc23)cc1.

What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is WGJIMCODPCPNQQ-RSVCRQDCSA-N. The full InChI is InChI=1S/C61H59FN6O5/c1-8-40-24-26-41(27-25-40)37-71-56-54(53-39(3)51(62)32-52-50(53)35-68(65-52)61(43-18-12-9-13-19-43,44-20-14-10-15-21-44)45-22-16-11-17-23-45)48(42-28-29-42)31-49-55(56)63-58(72-38(2)36-70-7)64-57(49)66-33-47-30-46(66)34-67(47)59(69)73-60(4,5)6/h1,9-27,31-32,35,38,42,46-47H,28-30,33-34,36-37H2,2-7H3/t38-,46+,47+/m1/s1.

What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 975.18 g/mol, XLogP of 11.98, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 171604316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).