tert-butyl (1R,2S)-5'-methoxy-2-[3-[(5-methoxy-6-morpholin-4-yl-2-propan-2-ylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate

C40H49N7O8 — CID 166128567

About tert-butyl (1R,2S)-5'-methoxy-2-[3-[(5-methoxy-6-morpholin-4-yl-2-propan-2-ylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate

tert-butyl (1R,2S)-5'-methoxy-2-[3-[(5-methoxy-6-morpholin-4-yl-2-propan-2-ylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate (PubChem CID 166128567) has the molecular formula C40H49N7O8 and a molecular weight of 755.87 g/mol. Its IUPAC name is tert-butyl (1R,2S)-5'-methoxy-2-[3-[(5-methoxy-6-morpholin-4-yl-2-propan-2-ylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,2S)-5'-methoxy-2-[3-[(5-methoxy-6-morpholin-4-yl-2-propan-2-ylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
• PubChem CID: 166128567
• Molecular Formula: C40H49N7O8
• Molecular Weight: 755.87 g/mol
• Exact Mass: 755.36
• IUPAC Name: tert-butyl (1R,2S)-5'-methoxy-2-[3-[(5-methoxy-6-morpholin-4-yl-2-propan-2-ylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
• SMILES: COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(C(C)C)nc(N5CCOCC5)c4OC)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H49N7O8/c1-22(2)31-41-33(30(52-10)34(43-31)45-15-17-53-18-16-45)42-32-25-13-11-23(19-29(25)47(44-32)37(50)55-39(6,7)8)27-21-40(27)26-20-24(51-9)12-14-28(26)46(35(40)48)36(49)54-38(3,4)5/h11-14,19-20,22,27H,15-18,21H2,1-10H3,(H,41,42,43,44)/t27-,40-/m0/s1
• InChIKey: JXQISXXKCLXTNU-PDBZVODSSA-N
• XLogP: 7.04
• TPSA: 159.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.87
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S)-5'-methoxy-2-[3-[(5-methoxy-6-morpholin-4-yl-2-propan-2-ylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?

The IUPAC name of tert-butyl (1R,2S)-5'-methoxy-2-[3-[(5-methoxy-6-morpholin-4-yl-2-propan-2-ylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate (CID 166128567) is tert-butyl (1R,2S)-5'-methoxy-2-[3-[(5-methoxy-6-morpholin-4-yl-2-propan-2-ylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate.

What is the SMILES notation for tert-butyl (1R,2S)-5'-methoxy-2-[3-[(5-methoxy-6-morpholin-4-yl-2-propan-2-ylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?

The canonical SMILES for tert-butyl (1R,2S)-5'-methoxy-2-[3-[(5-methoxy-6-morpholin-4-yl-2-propan-2-ylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(C(C)C)nc(N5CCOCC5)c4OC)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1R,2S)-5'-methoxy-2-[3-[(5-methoxy-6-morpholin-4-yl-2-propan-2-ylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?

The InChIKey is JXQISXXKCLXTNU-PDBZVODSSA-N. The full InChI is InChI=1S/C40H49N7O8/c1-22(2)31-41-33(30(52-10)34(43-31)45-15-17-53-18-16-45)42-32-25-13-11-23(19-29(25)47(44-32)37(50)55-39(6,7)8)27-21-40(27)26-20-24(51-9)12-14-28(26)46(35(40)48)36(49)54-38(3,4)5/h11-14,19-20,22,27H,15-18,21H2,1-10H3,(H,41,42,43,44)/t27-,40-/m0/s1.

What are the key properties of tert-butyl (1R,2S)-5'-methoxy-2-[3-[(5-methoxy-6-morpholin-4-yl-2-propan-2-ylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?

tert-butyl (1R,2S)-5'-methoxy-2-[3-[(5-methoxy-6-morpholin-4-yl-2-propan-2-ylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate has a molecular weight of 755.87 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,2S)-5'-methoxy-2-[3-[(5-methoxy-6-morpholin-4-yl-2-propan-2-ylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate is sourced from PubChem (CID 166128567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).