(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

C48H55N5O9 — CID 169273615

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 169273615) has the molecular formula C48H55N5O9 and a molecular weight of 845.99 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

• Compound Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
• PubChem CID: 169273615
• Molecular Formula: C48H55N5O9
• Molecular Weight: 845.99 g/mol
• Exact Mass: 845.40
• IUPAC Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
• SMILES: C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cccc4c(OCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cccc34)CC[C@@H]12
• InChI: InChI=1S/C48H55N5O9/c1-47-20-18-33-30(12-16-39-48(33,2)21-19-41(55)51-39)32(47)13-14-34(47)43(56)50-35-9-3-7-29-28(35)6-5-11-38(29)62-27-26-61-25-24-60-23-22-49-36-10-4-8-31-42(36)46(59)53(45(31)58)37-15-17-40(54)52-44(37)57/h3-11,19,21,30,32-34,37,39,49H,12-18,20,22-27H2,1-2H3,(H,50,56)(H,51,55)(H,52,54,57)/t30-,32-,33-,34+,37?,39+,47-,48+/m0/s1
• InChIKey: NJWMYVXIXAJTIV-GUMBKWJHSA-N
• XLogP: 5.62
• TPSA: 181.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.99
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?

The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (CID 169273615) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.

What is the SMILES notation for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?

The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cccc4c(OCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cccc34)CC[C@@H]12.

What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?

The InChIKey is NJWMYVXIXAJTIV-GUMBKWJHSA-N. The full InChI is InChI=1S/C48H55N5O9/c1-47-20-18-33-30(12-16-39-48(33,2)21-19-41(55)51-39)32(47)13-14-34(47)43(56)50-35-9-3-7-29-28(35)6-5-11-38(29)62-27-26-61-25-24-60-23-22-49-36-10-4-8-31-42(36)46(59)53(45(31)58)37-15-17-40(54)52-44(37)57/h3-11,19,21,30,32-34,37,39,49H,12-18,20,22-27H2,1-2H3,(H,50,56)(H,51,55)(H,52,54,57)/t30-,32-,33-,34+,37?,39+,47-,48+/m0/s1.

What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 845.99 g/mol, XLogP of 5.62, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 169273615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).