(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[3-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octoxy]phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

C46H57N5O7 — CID 176816100

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[3-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octoxy]phenyl]-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-[3-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octoxy]phenyl]-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 176816100) has the molecular formula C46H57N5O7 and a molecular weight of 791.99 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[3-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octoxy]phenyl]-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-[3-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octoxy]phenyl]-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: 176816100
• Molecular Formula: C46H57N5O7
• Molecular Weight: 791.99 g/mol
• Exact Mass: 791.43
• IUPAC Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[3-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octoxy]phenyl]-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)Nc3cccc(OCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)CC[C@@H]12
• InChI: InChI=1S/C46H57N5O7/c1-45-23-21-33-30(15-19-37-46(33,2)24-22-39(53)49-37)32(45)16-17-34(45)41(54)48-28-11-9-12-29(27-28)58-26-8-6-4-3-5-7-25-47-35-14-10-13-31-40(35)44(57)51(43(31)56)36-18-20-38(52)50-42(36)55/h9-14,22,24,27,30,32-34,36-37,47H,3-8,15-21,23,25-26H2,1-2H3,(H,48,54)(H,49,53)(H,50,52,55)/t30-,32-,33-,34+,36?,37+,45-,46+/m0/s1
• InChIKey: BKBRQLPAQUOROL-CRTDKSCZSA-N
• XLogP: 6.77
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.99
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[3-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octoxy]phenyl]-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-[3-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octoxy]phenyl]-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 176816100) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[3-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octoxy]phenyl]-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-[3-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octoxy]phenyl]-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-[3-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octoxy]phenyl]-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)Nc3cccc(OCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)CC[C@@H]12.

What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[3-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octoxy]phenyl]-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 BKBRQLPAQUOROL-CRTDKSCZSA-N. The full InChI is InChI=1S/C46H57N5O7/c1-45-23-21-33-30(15-19-37-46(33,2)24-22-39(53)49-37)32(45)16-17-34(45)41(54)48-28-11-9-12-29(27-28)58-26-8-6-4-3-5-7-25-47-35-14-10-13-31-40(35)44(57)51(43(31)56)36-18-20-38(52)50-42(36)55/h9-14,22,24,27,30,32-34,36-37,47H,3-8,15-21,23,25-26H2,1-2H3,(H,48,54)(H,49,53)(H,50,52,55)/t30-,32-,33-,34+,36?,37+,45-,46+/m0/s1.

What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[3-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octoxy]phenyl]-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-[3-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octoxy]phenyl]-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 791.99 g/mol, XLogP of 6.77, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[3-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octoxy]phenyl]-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 176816100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).