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-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C53H55FN10O5 — CID 171470192

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-[(2-propan-2-yl-3-pyridinyl)methoxy]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-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 171470192) has the molecular formula C53H55FN10O5 and a molecular weight of 931.09 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-[(2-propan-2-yl-3-pyridinyl)methoxy]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-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 171470192
• Molecular Formula: C53H55FN10O5
• Molecular Weight: 931.09 g/mol
• Exact Mass: 930.43
• 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-[(2-propan-2-yl-3-pyridinyl)methoxy]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(OCc3cccnc3C(C)C)nc2c1OCc1ccc(Cn2c(=O)n(C)c3ncccc32)cc1
• InChI: InChI=1S/C53H55FN10O5/c1-29(2)45-34(10-8-18-55-45)28-68-50-58-46-38(48(59-50)62-25-36-20-35(62)26-63(36)52(66)69-53(4,5)6)21-37(33-16-17-33)44(43-30(3)40(54)22-41-39(43)23-57-60-41)47(46)67-27-32-14-12-31(13-15-32)24-64-42-11-9-19-56-49(42)61(7)51(64)65/h8-15,18-19,21-23,29,33,35-36H,16-17,20,24-28H2,1-7H3,(H,57,60)/t35-,36-/m0/s1
• InChIKey: UWUHMLOFNWAVSX-ZPGRZCPFSA-N
• XLogP: 9.47
• TPSA: 158.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.09
LogP ≤ 5	9.47
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-[(2-propan-2-yl-3-pyridinyl)methoxy]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-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 171470192) 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-[(2-propan-2-yl-3-pyridinyl)methoxy]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-[(2-propan-2-yl-3-pyridinyl)methoxy]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-[(2-propan-2-yl-3-pyridinyl)methoxy]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(OCc3cccnc3C(C)C)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-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is UWUHMLOFNWAVSX-ZPGRZCPFSA-N. The full InChI is InChI=1S/C53H55FN10O5/c1-29(2)45-34(10-8-18-55-45)28-68-50-58-46-38(48(59-50)62-25-36-20-35(62)26-63(36)52(66)69-53(4,5)6)21-37(33-16-17-33)44(43-30(3)40(54)22-41-39(43)23-57-60-41)47(46)67-27-32-14-12-31(13-15-32)24-64-42-11-9-19-56-49(42)61(7)51(64)65/h8-15,18-19,21-23,29,33,35-36H,16-17,20,24-28H2,1-7H3,(H,57,60)/t35-,36-/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-[(2-propan-2-yl-3-pyridinyl)methoxy]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-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 931.09 g/mol, XLogP of 9.47, 12 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-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 171470192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).