3-[6-[[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C39H38FN5O6S — CID 176912664

IUPAC3-[6-[[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cc(NCc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)ccc5F)cc4[C@@H]32)cc1
InChIInChI=1S/C39H38FN5O6S/c1-22-2-7-27(8-3-22)52(50,51)45-15-14-29-34(21-46)42-33-11-5-24(17-31(33)37(29)45)30-18-26(6-10-32(30)40)41-19-23-4-9-28-25(16-23)20-44(39(28)49)35-12-13-36(47)43-38(35)48/h2-11,16-18,29,34-35,37,41-42,46H,12-15,19-21H2,1H3,(H,43,47,48)/t29-,34+,35?,37-/m1/s1
InChIKeyQPLJKOSCQRYZRU-CXOHYVFASA-N
MW723.83 g/mol
LogP4.71
Rot. Bonds8

About 3-[6-[[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 176912664) has the molecular formula C39H38FN5O6S and a molecular weight of 723.83 g/mol. Its IUPAC name is 3-[6-[[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID176912664
Molecular FormulaC39H38FN5O6S
Molecular Weight723.83 g/mol
Exact Mass723.25
IUPAC Name3-[6-[[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cc(NCc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)ccc5F)cc4[C@@H]32)cc1
InChIInChI=1S/C39H38FN5O6S/c1-22-2-7-27(8-3-22)52(50,51)45-15-14-29-34(21-46)42-33-11-5-24(17-31(33)37(29)45)30-18-26(6-10-32(30)40)41-19-23-4-9-28-25(16-23)20-44(39(28)49)35-12-13-36(47)43-38(35)48/h2-11,16-18,29,34-35,37,41-42,46H,12-15,19-21H2,1H3,(H,43,47,48)/t29-,34+,35?,37-/m1/s1
InChIKeyQPLJKOSCQRYZRU-CXOHYVFASA-N
XLogP4.71
TPSA148.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.83
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[6-[[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]methyl]-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-[[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176912664) is 3-[6-[[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cc(NCc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)ccc5F)cc4[C@@H]32)cc1.
What is the InChIKey of 3-[6-[[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QPLJKOSCQRYZRU-CXOHYVFASA-N. The full InChI is InChI=1S/C39H38FN5O6S/c1-22-2-7-27(8-3-22)52(50,51)45-15-14-29-34(21-46)42-33-11-5-24(17-31(33)37(29)45)30-18-26(6-10-32(30)40)41-19-23-4-9-28-25(16-23)20-44(39(28)49)35-12-13-36(47)43-38(35)48/h2-11,16-18,29,34-35,37,41-42,46H,12-15,19-21H2,1H3,(H,43,47,48)/t29-,34+,35?,37-/m1/s1.
What are the key properties of 3-[6-[[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 723.83 g/mol, XLogP of 4.71, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176912664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).