tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C53H53FN10O5 — CID 171470220

About tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 171470220) has the molecular formula C53H53FN10O5 and a molecular weight of 929.07 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-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-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 171470220
• Molecular Formula: C53H53FN10O5
• Molecular Weight: 929.07 g/mol
• Exact Mass: 928.42
• IUPAC Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(O[C@@H]3CCCc4cnccc43)nc2c1OCc1ccc(Cn2c(=O)n(C)c3ncccc32)cc1
• InChI: InChI=1S/C53H53FN10O5/c1-29-40(54)22-41-39(24-57-60-41)44(29)45-37(32-15-16-32)21-38-46(47(45)67-28-31-13-11-30(12-14-31)25-64-42-9-7-18-56-49(42)61(5)51(64)65)58-50(68-43-10-6-8-33-23-55-19-17-36(33)43)59-48(38)62-26-35-20-34(62)27-63(35)52(66)69-53(2,3)4/h7,9,11-14,17-19,21-24,32,34-35,43H,6,8,10,15-16,20,25-28H2,1-5H3,(H,57,60)/t34-,35-,43+/m0/s1
• InChIKey: CLMNNIYLBACJKZ-YVHVZJMWSA-N
• XLogP: 9.22
• TPSA: 158.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.07
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-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-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 171470220) is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-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-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-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-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(O[C@@H]3CCCc4cnccc43)nc2c1OCc1ccc(Cn2c(=O)n(C)c3ncccc32)cc1.

What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is CLMNNIYLBACJKZ-YVHVZJMWSA-N. The full InChI is InChI=1S/C53H53FN10O5/c1-29-40(54)22-41-39(24-57-60-41)44(29)45-37(32-15-16-32)21-38-46(47(45)67-28-31-13-11-30(12-14-31)25-64-42-9-7-18-56-49(42)61(5)51(64)65)58-50(68-43-10-6-8-33-23-55-19-17-36(33)43)59-48(38)62-26-35-20-34(62)27-63(35)52(66)69-53(2,3)4/h7,9,11-14,17-19,21-24,32,34-35,43H,6,8,10,15-16,20,25-28H2,1-5H3,(H,57,60)/t34-,35-,43+/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 929.07 g/mol, XLogP of 9.22, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 171470220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).