6-[1-[4-[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxy-3-pyridinyl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C47H51F2N7O6 — CID 164923511

IUPAC6-[1-[4-[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxy-3-pyridinyl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
SMILESCOc1cc(C2CCC(C(=O)N3CCC(N4Cc5cc6c(cc5C4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC3)CC2)cnc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C47H51F2N7O6/c1-25-17-33-32-5-3-4-6-36(32)51-41(33)43(55(25)24-39(48)49)42-38(62-2)20-28(21-50-42)26-7-9-27(10-8-26)45(59)53-15-13-31(14-16-53)54-22-29-18-34-35(19-30(29)23-54)47(61)56(46(34)60)37-11-12-40(57)52-44(37)58/h3-6,18-21,25-27,31,37,39,43,51H,7-17,22-24H2,1-2H3,(H,52,57,58)/t25-,26?,27?,37?,43+/m1/s1
InChIKeyIEMFYARYNMQYHZ-JBQQSBEKSA-N
MW847.96 g/mol
LogP5.85
Rot. Bonds8

About 6-[1-[4-[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxy-3-pyridinyl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

6-[1-[4-[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxy-3-pyridinyl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 164923511) has the molecular formula C47H51F2N7O6 and a molecular weight of 847.96 g/mol. Its IUPAC name is 6-[1-[4-[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxy-3-pyridinyl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

Compound Name6-[1-[4-[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxy-3-pyridinyl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
PubChem CID164923511
Molecular FormulaC47H51F2N7O6
Molecular Weight847.96 g/mol
Exact Mass847.39
IUPAC Name6-[1-[4-[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxy-3-pyridinyl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
SMILESCOc1cc(C2CCC(C(=O)N3CCC(N4Cc5cc6c(cc5C4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC3)CC2)cnc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C47H51F2N7O6/c1-25-17-33-32-5-3-4-6-36(32)51-41(33)43(55(25)24-39(48)49)42-38(62-2)20-28(21-50-42)26-7-9-27(10-8-26)45(59)53-15-13-31(14-16-53)54-22-29-18-34-35(19-30(29)23-54)47(61)56(46(34)60)37-11-12-40(57)52-44(37)58/h3-6,18-21,25-27,31,37,39,43,51H,7-17,22-24H2,1-2H3,(H,52,57,58)/t25-,26?,27?,37?,43+/m1/s1
InChIKeyIEMFYARYNMQYHZ-JBQQSBEKSA-N
XLogP5.85
TPSA148.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.96
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[1-[4-[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxy-3-pyridinyl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxy-3-pyridinyl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
The IUPAC name of 6-[1-[4-[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxy-3-pyridinyl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 164923511) is 6-[1-[4-[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxy-3-pyridinyl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.
What is the SMILES notation for 6-[1-[4-[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxy-3-pyridinyl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
The canonical SMILES for 6-[1-[4-[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxy-3-pyridinyl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is COc1cc(C2CCC(C(=O)N3CCC(N4Cc5cc6c(cc5C4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC3)CC2)cnc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F.
What is the InChIKey of 6-[1-[4-[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxy-3-pyridinyl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
The InChIKey is IEMFYARYNMQYHZ-JBQQSBEKSA-N. The full InChI is InChI=1S/C47H51F2N7O6/c1-25-17-33-32-5-3-4-6-36(32)51-41(33)43(55(25)24-39(48)49)42-38(62-2)20-28(21-50-42)26-7-9-27(10-8-26)45(59)53-15-13-31(14-16-53)54-22-29-18-34-35(19-30(29)23-54)47(61)56(46(34)60)37-11-12-40(57)52-44(37)58/h3-6,18-21,25-27,31,37,39,43,51H,7-17,22-24H2,1-2H3,(H,52,57,58)/t25-,26?,27?,37?,43+/m1/s1.
What are the key properties of 6-[1-[4-[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxy-3-pyridinyl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
6-[1-[4-[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxy-3-pyridinyl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 847.96 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxy-3-pyridinyl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 164923511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).