tert-butyl (3S)-3-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate

C47H57FN6O8 — CID 176736440

About tert-butyl (3S)-3-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate (PubChem CID 176736440) has the molecular formula C47H57FN6O8 and a molecular weight of 853.00 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate
• PubChem CID: 176736440
• Molecular Formula: C47H57FN6O8
• Molecular Weight: 853.00 g/mol
• Exact Mass: 852.42
• IUPAC Name: tert-butyl (3S)-3-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate
• SMILES: COC(=O)c1ccc(COc2c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(C3CC3)cc3c(N(C)[C@H]4CCN(C(=O)OC(C)(C)C)C4)nc(OC[C@H](C)OC)nc23)cc1
• InChI: InChI=1S/C47H57FN6O8/c1-27(57-7)25-61-45-50-41-34(43(51-45)52(6)32-18-19-53(24-32)46(56)62-47(3,4)5)21-33(30-16-17-30)40(42(41)60-26-29-12-14-31(15-13-29)44(55)58-8)39-28(2)36(48)22-37-35(39)23-49-54(37)38-11-9-10-20-59-38/h12-15,21-23,27,30,32,38H,9-11,16-20,24-26H2,1-8H3/t27-,32-,38?/m0/s1
• InChIKey: VLJARYIMPQYKSE-OPXJJWQRSA-N
• XLogP: 8.90
• TPSA: 139.60 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.00
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate (CID 176736440) is tert-butyl (3S)-3-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate is COC(=O)c1ccc(COc2c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(C3CC3)cc3c(N(C)[C@H]4CCN(C(=O)OC(C)(C)C)C4)nc(OC[C@H](C)OC)nc23)cc1.

What is the InChIKey of tert-butyl (3S)-3-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?

The InChIKey is VLJARYIMPQYKSE-OPXJJWQRSA-N. The full InChI is InChI=1S/C47H57FN6O8/c1-27(57-7)25-61-45-50-41-34(43(51-45)52(6)32-18-19-53(24-32)46(56)62-47(3,4)5)21-33(30-16-17-30)40(42(41)60-26-29-12-14-31(15-13-29)44(55)58-8)39-28(2)36(48)22-37-35(39)23-49-54(37)38-11-9-10-20-59-38/h12-15,21-23,27,30,32,38H,9-11,16-20,24-26H2,1-8H3/t27-,32-,38?/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 853.00 g/mol, XLogP of 8.90, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176736440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).