(1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-(3-methoxy-2,2-dimethylpropanoyl)phenyl]methoxy]-2-(2-methoxypropoxy)quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C62H62FN5O7 — CID 174173590

About (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-(3-methoxy-2,2-dimethylpropanoyl)phenyl]methoxy]-2-(2-methoxypropoxy)quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-(3-methoxy-2,2-dimethylpropanoyl)phenyl]methoxy]-2-(2-methoxypropoxy)quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 174173590) has the molecular formula C62H62FN5O7 and a molecular weight of 1008.20 g/mol. Its IUPAC name is (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-(3-methoxy-2,2-dimethylpropanoyl)phenyl]methoxy]-2-(2-methoxypropoxy)quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-(3-methoxy-2,2-dimethylpropanoyl)phenyl]methoxy]-2-(2-methoxypropoxy)quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 174173590
• Molecular Formula: C62H62FN5O7
• Molecular Weight: 1008.20 g/mol
• Exact Mass: 1007.46
• IUPAC Name: (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-(3-methoxy-2,2-dimethylpropanoyl)phenyl]methoxy]-2-(2-methoxypropoxy)quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: COCC(C)(C)C(=O)c1ccc(COc2c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(C3CC3)cc3c(N4C[C@@H]5C[C@H]4CN5C(=O)O)cc(OCC(C)OC)nc23)cc1
• InChI: InChI=1S/C62H62FN5O7/c1-38(73-6)35-74-54-31-53(66-32-47-28-46(66)33-67(47)60(70)71)49-29-48(41-26-27-41)56(58(57(49)64-54)75-36-40-22-24-42(25-23-40)59(69)61(3,4)37-72-5)55-39(2)51(63)30-52-50(55)34-68(65-52)62(43-16-10-7-11-17-43,44-18-12-8-13-19-44)45-20-14-9-15-21-45/h7-25,29-31,34,38,41,46-47H,26-28,32-33,35-37H2,1-6H3,(H,70,71)/t38?,46-,47-/m0/s1
• InChIKey: IWFPPZUBADQOAP-WAWBIOQESA-N
• XLogP: 12.21
• TPSA: 128.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.20
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-(3-methoxy-2,2-dimethylpropanoyl)phenyl]methoxy]-2-(2-methoxypropoxy)quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-(3-methoxy-2,2-dimethylpropanoyl)phenyl]methoxy]-2-(2-methoxypropoxy)quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 174173590) is (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-(3-methoxy-2,2-dimethylpropanoyl)phenyl]methoxy]-2-(2-methoxypropoxy)quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-(3-methoxy-2,2-dimethylpropanoyl)phenyl]methoxy]-2-(2-methoxypropoxy)quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-(3-methoxy-2,2-dimethylpropanoyl)phenyl]methoxy]-2-(2-methoxypropoxy)quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is COCC(C)(C)C(=O)c1ccc(COc2c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(C3CC3)cc3c(N4C[C@@H]5C[C@H]4CN5C(=O)O)cc(OCC(C)OC)nc23)cc1.

What is the InChIKey of (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-(3-methoxy-2,2-dimethylpropanoyl)phenyl]methoxy]-2-(2-methoxypropoxy)quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is IWFPPZUBADQOAP-WAWBIOQESA-N. The full InChI is InChI=1S/C62H62FN5O7/c1-38(73-6)35-74-54-31-53(66-32-47-28-46(66)33-67(47)60(70)71)49-29-48(41-26-27-41)56(58(57(49)64-54)75-36-40-22-24-42(25-23-40)59(69)61(3,4)37-72-5)55-39(2)51(63)30-52-50(55)34-68(65-52)62(43-16-10-7-11-17-43,44-18-12-8-13-19-44)45-20-14-9-15-21-45/h7-25,29-31,34,38,41,46-47H,26-28,32-33,35-37H2,1-6H3,(H,70,71)/t38?,46-,47-/m0/s1.

What are the key properties of (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-(3-methoxy-2,2-dimethylpropanoyl)phenyl]methoxy]-2-(2-methoxypropoxy)quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

(1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-(3-methoxy-2,2-dimethylpropanoyl)phenyl]methoxy]-2-(2-methoxypropoxy)quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 1008.20 g/mol, XLogP of 12.21, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-(3-methoxy-2,2-dimethylpropanoyl)phenyl]methoxy]-2-(2-methoxypropoxy)quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 174173590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).