tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C62H62FN5O7 — CID 170735873

About tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 170735873) has the molecular formula C62H62FN5O7 and a molecular weight of 1008.20 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 170735873
• Molecular Formula: C62H62FN5O7
• Molecular Weight: 1008.20 g/mol
• Exact Mass: 1007.46
• IUPAC Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: COC(=O)c1ccc(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)cc(OC[C@H](C)OC)nc23)cc1
• InChI: InChI=1S/C62H62FN5O7/c1-38(71-6)36-73-54-32-53(66-33-47-29-46(66)34-67(47)60(70)75-61(3,4)5)49-30-48(41-27-28-41)56(58(57(49)64-54)74-37-40-23-25-42(26-24-40)59(69)72-7)55-39(2)51(63)31-52-50(55)35-68(65-52)62(43-17-11-8-12-18-43,44-19-13-9-14-20-44)45-21-15-10-16-22-45/h8-26,30-32,35,38,41,46-47H,27-29,33-34,36-37H2,1-7H3/t38-,46-,47-/m0/s1
• InChIKey: FIJVIEXUBAFOQW-UJUBKIETSA-N
• XLogP: 12.39
• TPSA: 117.48 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.20
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 170735873) is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

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

The canonical SMILES for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)c1ccc(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)cc(OC[C@H](C)OC)nc23)cc1.

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

The InChIKey is FIJVIEXUBAFOQW-UJUBKIETSA-N. The full InChI is InChI=1S/C62H62FN5O7/c1-38(71-6)36-73-54-32-53(66-33-47-29-46(66)34-67(47)60(70)75-61(3,4)5)49-30-48(41-27-28-41)56(58(57(49)64-54)74-37-40-23-25-42(26-24-40)59(69)72-7)55-39(2)51(63)31-52-50(55)35-68(65-52)62(43-17-11-8-12-18-43,44-19-13-9-14-20-44)45-21-15-10-16-22-45/h8-26,30-32,35,38,41,46-47H,27-29,33-34,36-37H2,1-7H3/t38-,46-,47-/m0/s1.

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

tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1008.20 g/mol, XLogP of 12.39, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 170735873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).