3-[6-[4-[2-[4-[[2,6-dimethoxy-4-[2-methyl-1-oxo-6-(trifluoromethyl)-2,7-naphthyridin-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H48F3N7O6 — CID 154670171

IUPAC3-[6-[4-[2-[4-[[2,6-dimethoxy-4-[2-methyl-1-oxo-6-(trifluoromethyl)-2,7-naphthyridin-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnc(C(F)(F)F)cc23)cc(OC)c1CN1CCN(CCC2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C43H48F3N7O6/c1-49-24-33(31-21-38(43(44,45)46)47-22-32(31)41(49)56)27-19-36(58-2)34(37(20-27)59-3)25-51-16-14-50(15-17-51)11-8-26-9-12-52(13-10-26)29-4-5-30-28(18-29)23-53(42(30)57)35-6-7-39(54)48-40(35)55/h4-5,18-22,24,26,35H,6-17,23,25H2,1-3H3,(H,48,54,55)
InChIKeyOHMGDPCFBLLYCT-UHFFFAOYSA-N
MW815.89 g/mol
LogP4.82
Rot. Bonds10

About 3-[6-[4-[2-[4-[[2,6-dimethoxy-4-[2-methyl-1-oxo-6-(trifluoromethyl)-2,7-naphthyridin-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[2-[4-[[2,6-dimethoxy-4-[2-methyl-1-oxo-6-(trifluoromethyl)-2,7-naphthyridin-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154670171) has the molecular formula C43H48F3N7O6 and a molecular weight of 815.89 g/mol. Its IUPAC name is 3-[6-[4-[2-[4-[[2,6-dimethoxy-4-[2-methyl-1-oxo-6-(trifluoromethyl)-2,7-naphthyridin-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[2-[4-[[2,6-dimethoxy-4-[2-methyl-1-oxo-6-(trifluoromethyl)-2,7-naphthyridin-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID154670171
Molecular FormulaC43H48F3N7O6
Molecular Weight815.89 g/mol
Exact Mass815.36
IUPAC Name3-[6-[4-[2-[4-[[2,6-dimethoxy-4-[2-methyl-1-oxo-6-(trifluoromethyl)-2,7-naphthyridin-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnc(C(F)(F)F)cc23)cc(OC)c1CN1CCN(CCC2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C43H48F3N7O6/c1-49-24-33(31-21-38(43(44,45)46)47-22-32(31)41(49)56)27-19-36(58-2)34(37(20-27)59-3)25-51-16-14-50(15-17-51)11-8-26-9-12-52(13-10-26)29-4-5-30-28(18-29)23-53(42(30)57)35-6-7-39(54)48-40(35)55/h4-5,18-22,24,26,35H,6-17,23,25H2,1-3H3,(H,48,54,55)
InChIKeyOHMGDPCFBLLYCT-UHFFFAOYSA-N
XLogP4.82
TPSA129.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.89
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[2-[4-[[2,6-dimethoxy-4-[2-methyl-1-oxo-6-(trifluoromethyl)-2,7-naphthyridin-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-[4-[[2,6-dimethoxy-4-[2-methyl-1-oxo-6-(trifluoromethyl)-2,7-naphthyridin-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[2-[4-[[2,6-dimethoxy-4-[2-methyl-1-oxo-6-(trifluoromethyl)-2,7-naphthyridin-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154670171) is 3-[6-[4-[2-[4-[[2,6-dimethoxy-4-[2-methyl-1-oxo-6-(trifluoromethyl)-2,7-naphthyridin-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[2-[4-[[2,6-dimethoxy-4-[2-methyl-1-oxo-6-(trifluoromethyl)-2,7-naphthyridin-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[2-[4-[[2,6-dimethoxy-4-[2-methyl-1-oxo-6-(trifluoromethyl)-2,7-naphthyridin-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3cnc(C(F)(F)F)cc23)cc(OC)c1CN1CCN(CCC2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.
What is the InChIKey of 3-[6-[4-[2-[4-[[2,6-dimethoxy-4-[2-methyl-1-oxo-6-(trifluoromethyl)-2,7-naphthyridin-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OHMGDPCFBLLYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F3N7O6/c1-49-24-33(31-21-38(43(44,45)46)47-22-32(31)41(49)56)27-19-36(58-2)34(37(20-27)59-3)25-51-16-14-50(15-17-51)11-8-26-9-12-52(13-10-26)29-4-5-30-28(18-29)23-53(42(30)57)35-6-7-39(54)48-40(35)55/h4-5,18-22,24,26,35H,6-17,23,25H2,1-3H3,(H,48,54,55).
What are the key properties of 3-[6-[4-[2-[4-[[2,6-dimethoxy-4-[2-methyl-1-oxo-6-(trifluoromethyl)-2,7-naphthyridin-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[2-[4-[[2,6-dimethoxy-4-[2-methyl-1-oxo-6-(trifluoromethyl)-2,7-naphthyridin-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 815.89 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[2-[4-[[2,6-dimethoxy-4-[2-methyl-1-oxo-6-(trifluoromethyl)-2,7-naphthyridin-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154670171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).