3-[6-[4-[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C42H46F2N6O6 — CID 168931863

About 3-[6-[4-[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[4-[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 168931863) has the molecular formula C42H46F2N6O6 and a molecular weight of 768.86 g/mol. Its IUPAC name is 3-[6-[4-[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 168931863
• Molecular Formula: C42H46F2N6O6
• Molecular Weight: 768.86 g/mol
• Exact Mass: 768.34
• IUPAC Name: 3-[6-[4-[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CCC(N2CCN(c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)CC2)C(F)(F)C1
• InChI: InChI=1S/C42H46F2N6O6/c1-24-25(2)40(53)46(3)21-29(24)26-19-34(55-4)30(35(20-26)56-5)22-47-14-13-36(42(43,44)23-47)49-17-15-48(16-18-49)31-9-10-32-38-27(31)7-6-8-28(38)41(54)50(32)33-11-12-37(51)45-39(33)52/h6-10,19-21,33,36H,11-18,22-23H2,1-5H3,(H,45,51,52)
• InChIKey: XJXXOZDDVNAEMA-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 116.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	768.86
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 168931863) is 3-[6-[4-[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CCC(N2CCN(c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)CC2)C(F)(F)C1.

What is the InChIKey of 3-[6-[4-[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The InChIKey is XJXXOZDDVNAEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F2N6O6/c1-24-25(2)40(53)46(3)21-29(24)26-19-34(55-4)30(35(20-26)56-5)22-47-14-13-36(42(43,44)23-47)49-17-15-48(16-18-49)31-9-10-32-38-27(31)7-6-8-28(38)41(54)50(32)33-11-12-37(51)45-39(33)52/h6-10,19-21,33,36H,11-18,22-23H2,1-5H3,(H,45,51,52).

What are the key properties of 3-[6-[4-[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

3-[6-[4-[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 768.86 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 168931863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).