3-[7-[3-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C41H38N4O6S2 — CID 176912672

About 3-[7-[3-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[3-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 176912672) has the molecular formula C41H38N4O6S2 and a molecular weight of 746.91 g/mol. Its IUPAC name is 3-[7-[3-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[3-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176912672
• Molecular Formula: C41H38N4O6S2
• Molecular Weight: 746.91 g/mol
• Exact Mass: 746.22
• IUPAC Name: 3-[7-[3-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(C#CCSc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)c5)cc4[C@@H]32)cc1
• InChI: InChI=1S/C41H38N4O6S2/c1-25-10-13-29(14-11-25)53(50,51)45-19-18-31-35(24-46)42-34-15-12-28(22-32(34)39(31)45)27-7-2-5-26(21-27)6-4-20-52-37-9-3-8-30-33(37)23-44(41(30)49)36-16-17-38(47)43-40(36)48/h2-3,5,7-15,21-22,31,35-36,39,42,46H,16-20,23-24H2,1H3,(H,43,47,48)/t31-,35+,36?,39-/m1/s1
• InChIKey: MPFBFDWSBHEHHB-AAKBBFHLSA-N
• XLogP: 5.11
• TPSA: 136.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.91
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[3-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176912672) is 3-[7-[3-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[3-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[3-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(C#CCSc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)c5)cc4[C@@H]32)cc1.

What is the InChIKey of 3-[7-[3-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MPFBFDWSBHEHHB-AAKBBFHLSA-N. The full InChI is InChI=1S/C41H38N4O6S2/c1-25-10-13-29(14-11-25)53(50,51)45-19-18-31-35(24-46)42-34-15-12-28(22-32(34)39(31)45)27-7-2-5-26(21-27)6-4-20-52-37-9-3-8-30-33(37)23-44(41(30)49)36-16-17-38(47)43-40(36)48/h2-3,5,7-15,21-22,31,35-36,39,42,46H,16-20,23-24H2,1H3,(H,43,47,48)/t31-,35+,36?,39-/m1/s1.

What are the key properties of 3-[7-[3-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[3-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 746.91 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176912672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).