(1R,2S)-2-[3-[[2-(2-hydroxy-2-methylpropyl)-5-methoxy-6-morpholin-4-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid

C37H43N7O9 — CID 170328865

About (1R,2S)-2-[3-[[2-(2-hydroxy-2-methylpropyl)-5-methoxy-6-morpholin-4-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid

(1R,2S)-2-[3-[[2-(2-hydroxy-2-methylpropyl)-5-methoxy-6-morpholin-4-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid (PubChem CID 170328865) has the molecular formula C37H43N7O9 and a molecular weight of 729.79 g/mol. Its IUPAC name is (1R,2S)-2-[3-[[2-(2-hydroxy-2-methylpropyl)-5-methoxy-6-morpholin-4-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S)-2-[3-[[2-(2-hydroxy-2-methylpropyl)-5-methoxy-6-morpholin-4-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid
• PubChem CID: 170328865
• Molecular Formula: C37H43N7O9
• Molecular Weight: 729.79 g/mol
• Exact Mass: 729.31
• IUPAC Name: (1R,2S)-2-[3-[[2-(2-hydroxy-2-methylpropyl)-5-methoxy-6-morpholin-4-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid
• SMILES: COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(CC(C)(C)O)nc(N5CCOCC5)c4OC)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)O
• InChI: InChI=1S/C37H43N7O9/c1-35(2,3)53-34(48)44-26-16-20(24-18-37(24)23-17-21(50-6)9-11-25(23)43(32(37)45)33(46)47)8-10-22(26)29(41-44)40-30-28(51-7)31(42-12-14-52-15-13-42)39-27(38-30)19-36(4,5)49/h8-11,16-17,24,49H,12-15,18-19H2,1-7H3,(H,46,47)(H,38,39,40,41)/t24-,37-/m0/s1
• InChIKey: UTVOUPAMHHABFE-JCKZUQBPSA-N
• XLogP: 4.97
• TPSA: 190.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.79
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-2-[3-[[2-(2-hydroxy-2-methylpropyl)-5-methoxy-6-morpholin-4-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid (CID 170328865) is (1R,2S)-2-[3-[[2-(2-hydroxy-2-methylpropyl)-5-methoxy-6-morpholin-4-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid.

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

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

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

The InChIKey is UTVOUPAMHHABFE-JCKZUQBPSA-N. The full InChI is InChI=1S/C37H43N7O9/c1-35(2,3)53-34(48)44-26-16-20(24-18-37(24)23-17-21(50-6)9-11-25(23)43(32(37)45)33(46)47)8-10-22(26)29(41-44)40-30-28(51-7)31(42-12-14-52-15-13-42)39-27(38-30)19-36(4,5)49/h8-11,16-17,24,49H,12-15,18-19H2,1-7H3,(H,46,47)(H,38,39,40,41)/t24-,37-/m0/s1.

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

(1R,2S)-2-[3-[[2-(2-hydroxy-2-methylpropyl)-5-methoxy-6-morpholin-4-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid has a molecular weight of 729.79 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-2-[3-[[2-(2-hydroxy-2-methylpropyl)-5-methoxy-6-morpholin-4-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid is sourced from PubChem (CID 170328865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).