3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C36H38FN7O8S — CID 156508262

IUPAC3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCC(c5ccc6cc(O)c(N7CC(=O)NS7(=O)=O)c(F)c6c5)C4)CC3)cc21
InChIInChI=1S/C36H38FN7O8S/c1-40-28-15-22(4-5-26(28)44(36(40)50)27-6-7-30(46)38-35(27)49)20-8-11-41(12-9-20)19-32(48)42-13-10-24(17-42)21-2-3-23-16-29(45)34(33(37)25(23)14-21)43-18-31(47)39-53(43,51)52/h2-5,14-16,20,24,27,45H,6-13,17-19H2,1H3,(H,39,47)(H,38,46,49)
InChIKeySBQQKNAWJISEEG-UHFFFAOYSA-N
MW747.81 g/mol
LogP1.69
Rot. Bonds6

About 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 156508262) has the molecular formula C36H38FN7O8S and a molecular weight of 747.81 g/mol. Its IUPAC name is 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID156508262
Molecular FormulaC36H38FN7O8S
Molecular Weight747.81 g/mol
Exact Mass747.25
IUPAC Name3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCC(c5ccc6cc(O)c(N7CC(=O)NS7(=O)=O)c(F)c6c5)C4)CC3)cc21
InChIInChI=1S/C36H38FN7O8S/c1-40-28-15-22(4-5-26(28)44(36(40)50)27-6-7-30(46)38-35(27)49)20-8-11-41(12-9-20)19-32(48)42-13-10-24(17-42)21-2-3-23-16-29(45)34(33(37)25(23)14-21)43-18-31(47)39-53(43,51)52/h2-5,14-16,20,24,27,45H,6-13,17-19H2,1H3,(H,39,47)(H,38,46,49)
InChIKeySBQQKNAWJISEEG-UHFFFAOYSA-N
XLogP1.69
TPSA183.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.81
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 156508262) is 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCC(c5ccc6cc(O)c(N7CC(=O)NS7(=O)=O)c(F)c6c5)C4)CC3)cc21.
What is the InChIKey of 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is SBQQKNAWJISEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN7O8S/c1-40-28-15-22(4-5-26(28)44(36(40)50)27-6-7-30(46)38-35(27)49)20-8-11-41(12-9-20)19-32(48)42-13-10-24(17-42)21-2-3-23-16-29(45)34(33(37)25(23)14-21)43-18-31(47)39-53(43,51)52/h2-5,14-16,20,24,27,45H,6-13,17-19H2,1H3,(H,39,47)(H,38,46,49).
What are the key properties of 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 747.81 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 156508262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).