2-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propylamino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]-N-methylacetamide

C36H35FN6O9S — CID 156507634

IUPAC2-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propylamino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]-N-methylacetamide
SMILESCN(CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1)C(=O)CNCCCc1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O
InChIInChI=1S/C36H35FN6O9S/c1-41(14-15-52-22-9-7-21-16-28(44)34(33(37)25(21)17-22)42-19-30(46)40-53(42,50)51)31(47)18-38-13-3-4-20-8-10-26-32-23(20)5-2-6-24(32)36(49)43(26)27-11-12-29(45)39-35(27)48/h2,5-10,16-17,27,38,44H,3-4,11-15,18-19H2,1H3,(H,40,46)(H,39,45,48)
InChIKeyPEMIWJODKAHTGN-UHFFFAOYSA-N
MW746.77 g/mol
LogP1.84
Rot. Bonds12

About 2-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propylamino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]-N-methylacetamide

2-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propylamino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]-N-methylacetamide (PubChem CID 156507634) has the molecular formula C36H35FN6O9S and a molecular weight of 746.77 g/mol. Its IUPAC name is 2-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propylamino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propylamino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]-N-methylacetamide
PubChem CID156507634
Molecular FormulaC36H35FN6O9S
Molecular Weight746.77 g/mol
Exact Mass746.22
IUPAC Name2-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propylamino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]-N-methylacetamide
SMILESCN(CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1)C(=O)CNCCCc1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O
InChIInChI=1S/C36H35FN6O9S/c1-41(14-15-52-22-9-7-21-16-28(44)34(33(37)25(21)17-22)42-19-30(46)40-53(42,50)51)31(47)18-38-13-3-4-20-8-10-26-32-23(20)5-2-6-24(32)36(49)43(26)27-11-12-29(45)39-35(27)48/h2,5-10,16-17,27,38,44H,3-4,11-15,18-19H2,1H3,(H,40,46)(H,39,45,48)
InChIKeyPEMIWJODKAHTGN-UHFFFAOYSA-N
XLogP1.84
TPSA194.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.77
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propylamino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]-N-methylacetamide with MolForge

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Related Compounds

5-[7-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxy-N-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propyl]pentanamide
CID 156508110
3-[5-[1-[4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxybutyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156507555
4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]benzamide
CID 156507840
tert-butyl N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate
CID 156518126
5-[7-[2-(cyclopropylmethoxy)ethoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155485111
5-[7-[(2,2-difluorocyclopropyl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155485010
3-[5-[4-[[[4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutyl]amino]methyl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156508038
5-[7-[3-(dimethylamino)propyl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 158752745
5-[7-[2-(dimethylamino)ethoxy]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764476
3-[5-[1-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]pyrrolidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156508257
5-[1-fluoro-3-hydroxy-7-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 156506650
ethyl 3-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]methyl]benzoate
CID 163259412

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propylamino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]-N-methylacetamide?
The IUPAC name of 2-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propylamino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]-N-methylacetamide (CID 156507634) is 2-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propylamino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]-N-methylacetamide.
What is the SMILES notation for 2-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propylamino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]-N-methylacetamide?
The canonical SMILES for 2-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propylamino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]-N-methylacetamide is CN(CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1)C(=O)CNCCCc1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O.
What is the InChIKey of 2-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propylamino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]-N-methylacetamide?
The InChIKey is PEMIWJODKAHTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN6O9S/c1-41(14-15-52-22-9-7-21-16-28(44)34(33(37)25(21)17-22)42-19-30(46)40-53(42,50)51)31(47)18-38-13-3-4-20-8-10-26-32-23(20)5-2-6-24(32)36(49)43(26)27-11-12-29(45)39-35(27)48/h2,5-10,16-17,27,38,44H,3-4,11-15,18-19H2,1H3,(H,40,46)(H,39,45,48).
What are the key properties of 2-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propylamino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]-N-methylacetamide?
2-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propylamino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]-N-methylacetamide has a molecular weight of 746.77 g/mol, XLogP of 1.84, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propylamino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]-N-methylacetamide is sourced from PubChem (CID 156507634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).