6-[[1-[1-[6-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]piperidine-4-carbonyl]azetidin-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C42H45F2N7O6 — CID 164923336

IUPAC6-[[1-[1-[6-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]piperidine-4-carbonyl]azetidin-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
SMILESC[C@@H]1Cc2cc(O)ccc2[C@@H](c2ccc(N3CCC(C(=O)N4CC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C4)CC3)cn2)N1CC(F)F
InChIInChI=1S/C42H45F2N7O6/c1-23-12-26-13-30(52)3-4-31(26)38(50(23)22-36(43)44)34-5-2-29(16-45-34)48-10-8-25(9-11-48)40(55)49-18-24(19-49)17-47-20-27-14-32-33(15-28(27)21-47)42(57)51(41(32)56)35-6-7-37(53)46-39(35)54/h2-5,13-16,23-25,35-36,38,52H,6-12,17-22H2,1H3,(H,46,53,54)/t23-,35?,38+/m1/s1
InChIKeyZUHCHUAJWWGFFQ-DPLXYOKYSA-N
MW781.86 g/mol
LogP3.48
Rot. Bonds8

About 6-[[1-[1-[6-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]piperidine-4-carbonyl]azetidin-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

6-[[1-[1-[6-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]piperidine-4-carbonyl]azetidin-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 164923336) has the molecular formula C42H45F2N7O6 and a molecular weight of 781.86 g/mol. Its IUPAC name is 6-[[1-[1-[6-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]piperidine-4-carbonyl]azetidin-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

Compound Name6-[[1-[1-[6-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]piperidine-4-carbonyl]azetidin-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
PubChem CID164923336
Molecular FormulaC42H45F2N7O6
Molecular Weight781.86 g/mol
Exact Mass781.34
IUPAC Name6-[[1-[1-[6-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]piperidine-4-carbonyl]azetidin-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
SMILESC[C@@H]1Cc2cc(O)ccc2[C@@H](c2ccc(N3CCC(C(=O)N4CC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C4)CC3)cn2)N1CC(F)F
InChIInChI=1S/C42H45F2N7O6/c1-23-12-26-13-30(52)3-4-31(26)38(50(23)22-36(43)44)34-5-2-29(16-45-34)48-10-8-25(9-11-48)40(55)49-18-24(19-49)17-47-20-27-14-32-33(15-28(27)21-47)42(57)51(41(32)56)35-6-7-37(53)46-39(35)54/h2-5,13-16,23-25,35-36,38,52H,6-12,17-22H2,1H3,(H,46,53,54)/t23-,35?,38+/m1/s1
InChIKeyZUHCHUAJWWGFFQ-DPLXYOKYSA-N
XLogP3.48
TPSA146.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500781.86
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[[1-[1-[6-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]piperidine-4-carbonyl]azetidin-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[1-[6-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]piperidine-4-carbonyl]azetidin-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
The IUPAC name of 6-[[1-[1-[6-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]piperidine-4-carbonyl]azetidin-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 164923336) is 6-[[1-[1-[6-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]piperidine-4-carbonyl]azetidin-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.
What is the SMILES notation for 6-[[1-[1-[6-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]piperidine-4-carbonyl]azetidin-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
The canonical SMILES for 6-[[1-[1-[6-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]piperidine-4-carbonyl]azetidin-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is C[C@@H]1Cc2cc(O)ccc2[C@@H](c2ccc(N3CCC(C(=O)N4CC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C4)CC3)cn2)N1CC(F)F.
What is the InChIKey of 6-[[1-[1-[6-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]piperidine-4-carbonyl]azetidin-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
The InChIKey is ZUHCHUAJWWGFFQ-DPLXYOKYSA-N. The full InChI is InChI=1S/C42H45F2N7O6/c1-23-12-26-13-30(52)3-4-31(26)38(50(23)22-36(43)44)34-5-2-29(16-45-34)48-10-8-25(9-11-48)40(55)49-18-24(19-49)17-47-20-27-14-32-33(15-28(27)21-47)42(57)51(41(32)56)35-6-7-37(53)46-39(35)54/h2-5,13-16,23-25,35-36,38,52H,6-12,17-22H2,1H3,(H,46,53,54)/t23-,35?,38+/m1/s1.
What are the key properties of 6-[[1-[1-[6-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]piperidine-4-carbonyl]azetidin-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
6-[[1-[1-[6-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]piperidine-4-carbonyl]azetidin-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 781.86 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[1-[6-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]piperidine-4-carbonyl]azetidin-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 164923336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).