4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-[4-[4-[6-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione;4-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione

C131H136ClF5N16O14 — CID 165006000

About 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-[4-[4-[6-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione;4-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione

4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-[4-[4-[6-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione;4-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione (PubChem CID 165006000) has the molecular formula C131H136ClF5N16O14 and a molecular weight of 2289.07 g/mol. Its IUPAC name is 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-[4-[4-[6-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione;4-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-[4-[4-[6-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione;4-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione
• PubChem CID: 165006000
• Molecular Formula: C131H136ClF5N16O14
• Molecular Weight: 2289.07 g/mol
• Exact Mass: 2287.00
• IUPAC Name: 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-[4-[4-[6-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione;4-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CCc1ccc2c(c1)CCN(C(=O)C1CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC1)C2.COc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(Cl)c1CN1CCc2c(CC3CCN(c4ccc(NC5CCC(=O)CC5=O)cc4F)CC3)cccc2C1.Cn1cc(-c2ccc(CN3CCc4c(CN5CCC(c6ccc(NC7CCC(=O)CC7=O)cc6)CC5)cccc4C3)c(OC(F)(F)F)c2)c2cc(F)ccc2c1=O
• InChI: InChI=1S/C45H44F4N4O4.C43H45ClFN5O4.C43H47N7O6/c1-51-27-40(39-22-34(46)9-13-38(39)44(51)56)30-5-6-33(43(21-30)57-45(47,48)49)26-53-20-17-37-31(3-2-4-32(37)25-53)24-52-18-15-29(16-19-52)28-7-10-35(11-8-28)50-41-14-12-36(54)23-42(41)55;1-48-24-35(33-21-46-22-34(33)43(48)53)29-17-37(44)36(42(18-29)54-2)25-49-13-12-32-27(4-3-5-28(32)23-49)16-26-10-14-50(15-11-26)40-9-6-30(19-38(40)45)47-39-8-7-31(51)20-41(39)52;1-48-25-35(34-23-44-47-40(34)43(48)54)30-21-37(55-2)33(38(22-30)56-3)11-5-26-4-6-29-24-50(19-16-28(29)20-26)42(53)27-14-17-49(18-15-27)32-9-7-31(8-10-32)45-36-12-13-39(51)46-41(36)52/h2-11,13,21-22,27,29,41,50H,12,14-20,23-26H2,1H3;3-6,9,17-19,21,24,26,39,47H,7-8,10-16,20,22-23,25H2,1-2H3;4,6-10,20-23,25,27,36,45H,5,11-19,24H2,1-3H3,(H,44,47)(H,46,51,52)
• InChIKey: IYWVVDVQXWBMBF-UHFFFAOYSA-N
• XLogP: 19.94
• TPSA: 331.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2289.07
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-[4-[4-[6-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione;4-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione?

The IUPAC name of 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-[4-[4-[6-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione;4-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione (CID 165006000) is 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-[4-[4-[6-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione;4-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-[4-[4-[6-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione;4-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione?

The canonical SMILES for 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-[4-[4-[6-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione;4-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CCc1ccc2c(c1)CCN(C(=O)C1CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC1)C2.COc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(Cl)c1CN1CCc2c(CC3CCN(c4ccc(NC5CCC(=O)CC5=O)cc4F)CC3)cccc2C1.Cn1cc(-c2ccc(CN3CCc4c(CN5CCC(c6ccc(NC7CCC(=O)CC7=O)cc6)CC5)cccc4C3)c(OC(F)(F)F)c2)c2cc(F)ccc2c1=O.

What is the InChIKey of 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-[4-[4-[6-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione;4-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione?

The InChIKey is IYWVVDVQXWBMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F4N4O4.C43H45ClFN5O4.C43H47N7O6/c1-51-27-40(39-22-34(46)9-13-38(39)44(51)56)30-5-6-33(43(21-30)57-45(47,48)49)26-53-20-17-37-31(3-2-4-32(37)25-53)24-52-18-15-29(16-19-52)28-7-10-35(11-8-28)50-41-14-12-36(54)23-42(41)55;1-48-24-35(33-21-46-22-34(33)43(48)53)29-17-37(44)36(42(18-29)54-2)25-49-13-12-32-27(4-3-5-28(32)23-49)16-26-10-14-50(15-11-26)40-9-6-30(19-38(40)45)47-39-8-7-31(51)20-41(39)52;1-48-25-35(34-23-44-47-40(34)43(48)54)30-21-37(55-2)33(38(22-30)56-3)11-5-26-4-6-29-24-50(19-16-28(29)20-26)42(53)27-14-17-49(18-15-27)32-9-7-31(8-10-32)45-36-12-13-39(51)46-41(36)52/h2-11,13,21-22,27,29,41,50H,12,14-20,23-26H2,1H3;3-6,9,17-19,21,24,26,39,47H,7-8,10-16,20,22-23,25H2,1-2H3;4,6-10,20-23,25,27,36,45H,5,11-19,24H2,1-3H3,(H,44,47)(H,46,51,52).

What are the key properties of 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-[4-[4-[6-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione;4-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione?

4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-[4-[4-[6-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione;4-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione has a molecular weight of 2289.07 g/mol, XLogP of 19.94, 28 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-[4-[4-[6-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione;4-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione is sourced from PubChem (CID 165006000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).