N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetamide

C45H50N6O8S — CID 176912443

About N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetamide

N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetamide (PubChem CID 176912443) has the molecular formula C45H50N6O8S and a molecular weight of 835.00 g/mol. Its IUPAC name is N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetamide
• PubChem CID: 176912443
• Molecular Formula: C45H50N6O8S
• Molecular Weight: 835.00 g/mol
• Exact Mass: 834.34
• IUPAC Name: N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetamide
• SMILES: O=C1CCC(N2Cc3c(SCCOCCOCCOCC(=O)Nc4cccc(-c5ccc6c(c5)[C@H]5[C@H](CCN5Cc5ccncc5)[C@@H](CO)N6)c4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H50N6O8S/c52-27-38-34-13-16-50(25-29-11-14-46-15-12-29)43(34)35-24-31(7-8-37(35)48-38)30-3-1-4-32(23-30)47-42(54)28-59-20-19-57-17-18-58-21-22-60-40-6-2-5-33-36(40)26-51(45(33)56)39-9-10-41(53)49-44(39)55/h1-8,11-12,14-15,23-24,34,38-39,43,48,52H,9-10,13,16-22,25-28H2,(H,47,54)(H,49,53,55)/t34-,38-,39?,43-/m1/s1
• InChIKey: XXTRZQWJAMDSPR-QUMYRDTPSA-N
• XLogP: 4.64
• TPSA: 171.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.00
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetamide?

The IUPAC name of N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetamide (CID 176912443) is N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetamide.

What is the SMILES notation for N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetamide?

The canonical SMILES for N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetamide is O=C1CCC(N2Cc3c(SCCOCCOCCOCC(=O)Nc4cccc(-c5ccc6c(c5)[C@H]5[C@H](CCN5Cc5ccncc5)[C@@H](CO)N6)c4)cccc3C2=O)C(=O)N1.

What is the InChIKey of N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetamide?

The InChIKey is XXTRZQWJAMDSPR-QUMYRDTPSA-N. The full InChI is InChI=1S/C45H50N6O8S/c52-27-38-34-13-16-50(25-29-11-14-46-15-12-29)43(34)35-24-31(7-8-37(35)48-38)30-3-1-4-32(23-30)47-42(54)28-59-20-19-57-17-18-58-21-22-60-40-6-2-5-33-36(40)26-51(45(33)56)39-9-10-41(53)49-44(39)55/h1-8,11-12,14-15,23-24,34,38-39,43,48,52H,9-10,13,16-22,25-28H2,(H,47,54)(H,49,53,55)/t34-,38-,39?,43-/m1/s1.

What are the key properties of N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetamide?

N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetamide has a molecular weight of 835.00 g/mol, XLogP of 4.64, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetamide is sourced from PubChem (CID 176912443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).