(2S)-3-methoxy-2-(3-methylphenyl)-1-[3-[2-[6-[(2S)-1-oxo-1-[3-[2-[6-[(2R)-1-oxo-1-(3-pyridin-4-yl-1,7-dihydroimidazo[4,5-f]indazol-6-yl)propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-1-one
C66H49N17O4 — CID 155073626
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-3-methoxy-2-(3-methylphenyl)-1-[3-[2-[6-[(2S)-1-oxo-1-[3-[2-[6-[(2R)-1-oxo-1-(3-pyridin-4-yl-1,7-dihydroimidazo[4,5-f]indazol-6-yl)propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-1-one
SMILESCOC[C@@H](C(=O)c1nc2cc3c(-c4ccnc(-c5cccc([C@H](C)C(=O)c6nc7cc8c(-c9ccnc(-c%10cccc([C@@H](C)C(=O)c%11nc%12cc%13c(-c%14ccncc%14)n[nH]c%13cc%12[nH]%11)n%10)c9)n[nH]c8cc7[nH]6)n5)c4)n[nH]c3cc2[nH]1)c1cccc(C)c1
InChIInChI=1S/C66H49N17O4/c1-32-8-5-9-36(22-32)42(31-87-4)63(86)66-74-54-27-41-49(30-57(54)77-66)80-83-60(41)38-17-21-69-51(24-38)46-13-7-11-44(71-46)34(3)62(85)65-73-53-26-40-48(29-56(53)76-65)79-82-59(40)37-16-20-68-50(23-37)45-12-6-10-43(70-45)33(2)61(84)64-72-52-25-39-47(28-55(52)75-64)78-81-58(39)35-14-18-67-19-15-35/h5-30,33-34,42H,31H2,1-4H3,(H,72,75)(H,73,76)(H,74,77)(H,78,81)(H,79,82)(H,80,83)/t33-,34+,42-/m1/s1
InChIKeyFGNDUWCRRMGVEF-LAWLVMQPSA-N
MW1144.23 g/mol
LogP12.15
Rot. Bonds16
About (2S)-3-methoxy-2-(3-methylphenyl)-1-[3-[2-[6-[(2S)-1-oxo-1-[3-[2-[6-[(2R)-1-oxo-1-(3-pyridin-4-yl-1,7-dihydroimidazo[4,5-f]indazol-6-yl)propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-1-one
(2S)-3-methoxy-2-(3-methylphenyl)-1-[3-[2-[6-[(2S)-1-oxo-1-[3-[2-[6-[(2R)-1-oxo-1-(3-pyridin-4-yl-1,7-dihydroimidazo[4,5-f]indazol-6-yl)propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-1-one (PubChem CID 155073626) has the molecular formula C66H49N17O4 and a molecular weight of 1144.23 g/mol. Its IUPAC name is (2S)-3-methoxy-2-(3-methylphenyl)-1-[3-[2-[6-[(2S)-1-oxo-1-[3-[2-[6-[(2R)-1-oxo-1-(3-pyridin-4-yl-1,7-dihydroimidazo[4,5-f]indazol-6-yl)propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-1-one.
Molecular Properties
| Compound Name | (2S)-3-methoxy-2-(3-methylphenyl)-1-[3-[2-[6-[(2S)-1-oxo-1-[3-[2-[6-[(2R)-1-oxo-1-(3-pyridin-4-yl-1,7-dihydroimidazo[4,5-f]indazol-6-yl)propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-1-one |
|---|---|
| PubChem CID | 155073626 |
| Molecular Formula | C66H49N17O4 |
| Molecular Weight | 1144.23 g/mol |
| Exact Mass | 1143.42 |
| IUPAC Name | (2S)-3-methoxy-2-(3-methylphenyl)-1-[3-[2-[6-[(2S)-1-oxo-1-[3-[2-[6-[(2R)-1-oxo-1-(3-pyridin-4-yl-1,7-dihydroimidazo[4,5-f]indazol-6-yl)propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-1-one |
| SMILES | COC[C@@H](C(=O)c1nc2cc3c(-c4ccnc(-c5cccc([C@H](C)C(=O)c6nc7cc8c(-c9ccnc(-c%10cccc([C@@H](C)C(=O)c%11nc%12cc%13c(-c%14ccncc%14)n[nH]c%13cc%12[nH]%11)n%10)c9)n[nH]c8cc7[nH]6)n5)c4)n[nH]c3cc2[nH]1)c1cccc(C)c1 |
| InChI | InChI=1S/C66H49N17O4/c1-32-8-5-9-36(22-32)42(31-87-4)63(86)66-74-54-27-41-49(30-57(54)77-66)80-83-60(41)38-17-21-69-51(24-38)46-13-7-11-44(71-46)34(3)62(85)65-73-53-26-40-48(29-56(53)76-65)79-82-59(40)37-16-20-68-50(23-37)45-12-6-10-43(70-45)33(2)61(84)64-72-52-25-39-47(28-55(52)75-64)78-81-58(39)35-14-18-67-19-15-35/h5-30,33-34,42H,31H2,1-4H3,(H,72,75)(H,73,76)(H,74,77)(H,78,81)(H,79,82)(H,80,83)/t33-,34+,42-/m1/s1 |
| InChIKey | FGNDUWCRRMGVEF-LAWLVMQPSA-N |
| XLogP | 12.15 |
| TPSA | 296.97 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 87 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1144.23 |
| LogP ≤ 5 | 12.15 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 15 |
Frequently Asked Questions
What is the IUPAC name of (2S)-3-methoxy-2-(3-methylphenyl)-1-[3-[2-[6-[(2S)-1-oxo-1-[3-[2-[6-[(2R)-1-oxo-1-(3-pyridin-4-yl-1,7-dihydroimidazo[4,5-f]indazol-6-yl)propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-1-one?
The IUPAC name of (2S)-3-methoxy-2-(3-methylphenyl)-1-[3-[2-[6-[(2S)-1-oxo-1-[3-[2-[6-[(2R)-1-oxo-1-(3-pyridin-4-yl-1,7-dihydroimidazo[4,5-f]indazol-6-yl)propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-1-one (CID 155073626) is (2S)-3-methoxy-2-(3-methylphenyl)-1-[3-[2-[6-[(2S)-1-oxo-1-[3-[2-[6-[(2R)-1-oxo-1-(3-pyridin-4-yl-1,7-dihydroimidazo[4,5-f]indazol-6-yl)propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-1-one.
What is the SMILES notation for (2S)-3-methoxy-2-(3-methylphenyl)-1-[3-[2-[6-[(2S)-1-oxo-1-[3-[2-[6-[(2R)-1-oxo-1-(3-pyridin-4-yl-1,7-dihydroimidazo[4,5-f]indazol-6-yl)propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-1-one?
The canonical SMILES for (2S)-3-methoxy-2-(3-methylphenyl)-1-[3-[2-[6-[(2S)-1-oxo-1-[3-[2-[6-[(2R)-1-oxo-1-(3-pyridin-4-yl-1,7-dihydroimidazo[4,5-f]indazol-6-yl)propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-1-one is COC[C@@H](C(=O)c1nc2cc3c(-c4ccnc(-c5cccc([C@H](C)C(=O)c6nc7cc8c(-c9ccnc(-c%10cccc([C@@H](C)C(=O)c%11nc%12cc%13c(-c%14ccncc%14)n[nH]c%13cc%12[nH]%11)n%10)c9)n[nH]c8cc7[nH]6)n5)c4)n[nH]c3cc2[nH]1)c1cccc(C)c1.
What is the InChIKey of (2S)-3-methoxy-2-(3-methylphenyl)-1-[3-[2-[6-[(2S)-1-oxo-1-[3-[2-[6-[(2R)-1-oxo-1-(3-pyridin-4-yl-1,7-dihydroimidazo[4,5-f]indazol-6-yl)propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-1-one?
The InChIKey is FGNDUWCRRMGVEF-LAWLVMQPSA-N. The full InChI is InChI=1S/C66H49N17O4/c1-32-8-5-9-36(22-32)42(31-87-4)63(86)66-74-54-27-41-49(30-57(54)77-66)80-83-60(41)38-17-21-69-51(24-38)46-13-7-11-44(71-46)34(3)62(85)65-73-53-26-40-48(29-56(53)76-65)79-82-59(40)37-16-20-68-50(23-37)45-12-6-10-43(70-45)33(2)61(84)64-72-52-25-39-47(28-55(52)75-64)78-81-58(39)35-14-18-67-19-15-35/h5-30,33-34,42H,31H2,1-4H3,(H,72,75)(H,73,76)(H,74,77)(H,78,81)(H,79,82)(H,80,83)/t33-,34+,42-/m1/s1.
What are the key properties of (2S)-3-methoxy-2-(3-methylphenyl)-1-[3-[2-[6-[(2S)-1-oxo-1-[3-[2-[6-[(2R)-1-oxo-1-(3-pyridin-4-yl-1,7-dihydroimidazo[4,5-f]indazol-6-yl)propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-1-one?
(2S)-3-methoxy-2-(3-methylphenyl)-1-[3-[2-[6-[(2S)-1-oxo-1-[3-[2-[6-[(2R)-1-oxo-1-(3-pyridin-4-yl-1,7-dihydroimidazo[4,5-f]indazol-6-yl)propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-1-one has a molecular weight of 1144.23 g/mol, XLogP of 12.15, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methoxy-2-(3-methylphenyl)-1-[3-[2-[6-[(2S)-1-oxo-1-[3-[2-[6-[(2R)-1-oxo-1-(3-pyridin-4-yl-1,7-dihydroimidazo[4,5-f]indazol-6-yl)propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-2-yl]-2-pyridinyl]-4-pyridinyl]-1,7-dihydroimidazo[4,5-f]indazol-6-yl]propan-1-one is sourced from PubChem (CID 155073626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155073626 — identifiers, structure, computed properties (public domain)
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