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

C56H68FN9O5S — CID 171470212

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

tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfinyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 171470212) has the molecular formula C56H68FN9O5S and a molecular weight of 998.28 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfinyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfinyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 171470212
• Molecular Formula: C56H68FN9O5S
• Molecular Weight: 998.28 g/mol
• Exact Mass: 997.50
• IUPAC Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfinyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CCCCCCCCCCCCS(=O)c1nc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(Cn4c(=O)n(C)c5ncccc54)cc3)c2n1
• InChI: InChI=1S/C56H68FN9O5S/c1-7-8-9-10-11-12-13-14-15-16-26-72(69)53-60-49-42(51(61-53)64-32-40-27-39(64)33-65(40)55(68)71-56(3,4)5)28-41(38-23-24-38)48(47-35(2)44(57)29-45-43(47)30-59-62-45)50(49)70-34-37-21-19-36(20-22-37)31-66-46-18-17-25-58-52(46)63(6)54(66)67/h17-22,25,28-30,38-40H,7-16,23-24,26-27,31-34H2,1-6H3,(H,59,62)/t39-,40-,72?/m0/s1
• InChIKey: PKYTUXQMIUWXGJ-BLESHVHVSA-N
• XLogP: 11.40
• TPSA: 153.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.28
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfinyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 171470212) is tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfinyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]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-2-dodecylsulfinyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfinyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CCCCCCCCCCCCS(=O)c1nc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(Cn4c(=O)n(C)c5ncccc54)cc3)c2n1.

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

The InChIKey is PKYTUXQMIUWXGJ-BLESHVHVSA-N. The full InChI is InChI=1S/C56H68FN9O5S/c1-7-8-9-10-11-12-13-14-15-16-26-72(69)53-60-49-42(51(61-53)64-32-40-27-39(64)33-65(40)55(68)71-56(3,4)5)28-41(38-23-24-38)48(47-35(2)44(57)29-45-43(47)30-59-62-45)50(49)70-34-37-21-19-36(20-22-37)31-66-46-18-17-25-58-52(46)63(6)54(66)67/h17-22,25,28-30,38-40H,7-16,23-24,26-27,31-34H2,1-6H3,(H,59,62)/t39-,40-,72?/m0/s1.

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

tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfinyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 998.28 g/mol, XLogP of 11.40, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfinyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 171470212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).