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-(trifluoromethyl)anilino]cyclohexane-1,3-dione

C₄₄H₄₅ClF₃N₅O₄ — CID 165061115

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-(trifluoromethyl)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-(trifluoromethyl)anilino]cyclohexane-1,3-dione (PubChem CID 165061115) has the molecular formula C₄₄H₄₅ClF₃N₅O₄ and a molecular weight of 800.32 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-(trifluoromethyl)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-(trifluoromethyl)anilino]cyclohexane-1,3-dione
• PubChem CID: 165061115
• Molecular Formula: C₄₄H₄₅ClF₃N₅O₄
• Molecular Weight: 800.32 g/mol
• Exact Mass: 799.31
• 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-(trifluoromethyl)anilino]cyclohexane-1,3-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(Cl)c1CN1CCc2c(CC3CCN(c4ccc(NC5CCC(=O)CC5=O)cc4C(F)(F)F)CC3)cccc2C1
• InChI: InChI=1S/C44H45ClF3N5O4/c1-51-24-35(33-21-49-22-34(33)43(51)56)29-17-38(45)36(42(18-29)57-2)25-52-13-12-32-27(4-3-5-28(32)23-52)16-26-10-14-53(15-11-26)40-9-6-30(19-37(40)44(46,47)48)50-39-8-7-31(54)20-41(39)55/h3-6,9,17-19,21,24,26,39,50H,7-8,10-16,20,22-23,25H2,1-2H3
• InChIKey: AWYBZYSXAJUFLG-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 96.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.32
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-(trifluoromethyl)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-(trifluoromethyl)anilino]cyclohexane-1,3-dione (CID 165061115) 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-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)anilino]cyclohexane-1,3-dione is COc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(Cl)c1CN1CCc2c(CC3CCN(c4ccc(NC5CCC(=O)CC5=O)cc4C(F)(F)F)CC3)cccc2C1.

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-(trifluoromethyl)anilino]cyclohexane-1,3-dione?

The InChIKey is AWYBZYSXAJUFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClF3N5O4/c1-51-24-35(33-21-49-22-34(33)43(51)56)29-17-38(45)36(42(18-29)57-2)25-52-13-12-32-27(4-3-5-28(32)23-52)16-26-10-14-53(15-11-26)40-9-6-30(19-37(40)44(46,47)48)50-39-8-7-31(54)20-41(39)55/h3-6,9,17-19,21,24,26,39,50H,7-8,10-16,20,22-23,25H2,1-2H3.

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-(trifluoromethyl)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-(trifluoromethyl)anilino]cyclohexane-1,3-dione has a molecular weight of 800.32 g/mol, XLogP of 7.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-(trifluoromethyl)anilino]cyclohexane-1,3-dione is sourced from PubChem (CID 165061115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165061115 — identifiers, structure, computed properties (public domain)

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