(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-N-[[2-[2-[[(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide

C71H65FN8O10 — CID 130245815

About (3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-N-[[2-[2-[[(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide

(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-N-[[2-[2-[[(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide (PubChem CID 130245815) has the molecular formula C71H65FN8O10 and a molecular weight of 1209.34 g/mol. Its IUPAC name is (3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-N-[[2-[2-[[(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-N-[[2-[2-[[(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide
• PubChem CID: 130245815
• Molecular Formula: C71H65FN8O10
• Molecular Weight: 1209.34 g/mol
• Exact Mass: 1208.48
• IUPAC Name: (3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-N-[[2-[2-[[(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide
• SMILES: CC(C)NC(=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OC(CC(C)NC(=O)N3Cc5cc(C(=O)NCc6ccccc6F)nc(-c6cccc(-c7cc8ccccc8o7)c6)c5[C@H]3CCO)O4)nc(-c3cccc(-c4cc5ccccc5o4)c3)c2[C@H]1CCO
• InChI: InChI=1S/C71H65FN8O10/c1-40(2)75-70(85)79-38-50-32-53(77-66(64(50)55(79)24-26-81)47-17-10-15-43(30-47)60-34-45-12-5-8-20-57(45)87-60)68(83)73-36-42-22-23-59-62(29-42)90-63(89-59)28-41(3)76-71(86)80-39-51-33-54(69(84)74-37-49-14-4-7-19-52(49)72)78-67(65(51)56(80)25-27-82)48-18-11-16-44(31-48)61-35-46-13-6-9-21-58(46)88-61/h4-23,29-35,40-41,55-56,63,81-82H,24-28,36-39H2,1-3H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)/t41?,55-,56-,63?/m1/s1
• InChIKey: NJSPZLOOZKBHAR-KKIUSJGLSA-N
• XLogP: 12.52
• TPSA: 233.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1209.34
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-N-[[2-[2-[[(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide?

The IUPAC name of (3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-N-[[2-[2-[[(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide (CID 130245815) is (3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-N-[[2-[2-[[(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide.

What is the SMILES notation for (3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-N-[[2-[2-[[(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide?

The canonical SMILES for (3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-N-[[2-[2-[[(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide is CC(C)NC(=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OC(CC(C)NC(=O)N3Cc5cc(C(=O)NCc6ccccc6F)nc(-c6cccc(-c7cc8ccccc8o7)c6)c5[C@H]3CCO)O4)nc(-c3cccc(-c4cc5ccccc5o4)c3)c2[C@H]1CCO.

What is the InChIKey of (3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-N-[[2-[2-[[(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide?

The InChIKey is NJSPZLOOZKBHAR-KKIUSJGLSA-N. The full InChI is InChI=1S/C71H65FN8O10/c1-40(2)75-70(85)79-38-50-32-53(77-66(64(50)55(79)24-26-81)47-17-10-15-43(30-47)60-34-45-12-5-8-20-57(45)87-60)68(83)73-36-42-22-23-59-62(29-42)90-63(89-59)28-41(3)76-71(86)80-39-51-33-54(69(84)74-37-49-14-4-7-19-52(49)72)78-67(65(51)56(80)25-27-82)48-18-11-16-44(31-48)61-35-46-13-6-9-21-58(46)88-61/h4-23,29-35,40-41,55-56,63,81-82H,24-28,36-39H2,1-3H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)/t41?,55-,56-,63?/m1/s1.

What are the key properties of (3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-N-[[2-[2-[[(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide?

(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-N-[[2-[2-[[(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide has a molecular weight of 1209.34 g/mol, XLogP of 12.52, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-N-[[2-[2-[[(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 130245815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).