(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-5-yl]amino]heptoxy]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

C46H56N4O7 — CID 176816106

IUPAC(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-5-yl]amino]heptoxy]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
SMILESC[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cccc(OCCCCCCCNc4ccc5c(c4)C(=O)C(C4CCC(=O)NC4=O)C5=O)c3)CC[C@@H]12
InChIInChI=1S/C46H56N4O7/c1-45-21-19-35-31(13-17-37-46(35,2)22-20-39(52)49-37)34(45)15-16-36(45)44(56)48-28-9-8-10-29(25-28)57-24-7-5-3-4-6-23-47-27-11-12-30-33(26-27)42(54)40(41(30)53)32-14-18-38(51)50-43(32)55/h8-12,20,22,25-26,31-32,34-37,40,47H,3-7,13-19,21,23-24H2,1-2H3,(H,48,56)(H,49,52)(H,50,51,55)/t31-,32?,34-,35-,36+,37+,40?,45-,46+/m0/s1
InChIKeyXKSLVANVBHLHJW-IEOXFFPASA-N
MW776.97 g/mol
LogP7.03
Rot. Bonds13

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-5-yl]amino]heptoxy]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-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-5-yl]amino]heptoxy]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 176816106) has the molecular formula C46H56N4O7 and a molecular weight of 776.97 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-5-yl]amino]heptoxy]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-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-5-yl]amino]heptoxy]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 CID176816106
Molecular FormulaC46H56N4O7
Molecular Weight776.97 g/mol
Exact Mass776.41
IUPAC Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-5-yl]amino]heptoxy]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
SMILESC[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cccc(OCCCCCCCNc4ccc5c(c4)C(=O)C(C4CCC(=O)NC4=O)C5=O)c3)CC[C@@H]12
InChIInChI=1S/C46H56N4O7/c1-45-21-19-35-31(13-17-37-46(35,2)22-20-39(52)49-37)34(45)15-16-36(45)44(56)48-28-9-8-10-29(25-28)57-24-7-5-3-4-6-23-47-27-11-12-30-33(26-27)42(54)40(41(30)53)32-14-18-38(51)50-43(32)55/h8-12,20,22,25-26,31-32,34-37,40,47H,3-7,13-19,21,23-24H2,1-2H3,(H,48,56)(H,49,52)(H,50,51,55)/t31-,32?,34-,35-,36+,37+,40?,45-,46+/m0/s1
InChIKeyXKSLVANVBHLHJW-IEOXFFPASA-N
XLogP7.03
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.97
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-5-yl]amino]heptoxy]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-5-yl]amino]heptoxy]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-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-5-yl]amino]heptoxy]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 176816106) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-5-yl]amino]heptoxy]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-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-5-yl]amino]heptoxy]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-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-5-yl]amino]heptoxy]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(OCCCCCCCNc4ccc5c(c4)C(=O)C(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-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-5-yl]amino]heptoxy]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 XKSLVANVBHLHJW-IEOXFFPASA-N. The full InChI is InChI=1S/C46H56N4O7/c1-45-21-19-35-31(13-17-37-46(35,2)22-20-39(52)49-37)34(45)15-16-36(45)44(56)48-28-9-8-10-29(25-28)57-24-7-5-3-4-6-23-47-27-11-12-30-33(26-27)42(54)40(41(30)53)32-14-18-38(51)50-43(32)55/h8-12,20,22,25-26,31-32,34-37,40,47H,3-7,13-19,21,23-24H2,1-2H3,(H,48,56)(H,49,52)(H,50,51,55)/t31-,32?,34-,35-,36+,37+,40?,45-,46+/m0/s1.
What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[3-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-5-yl]amino]heptoxy]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-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-5-yl]amino]heptoxy]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 776.97 g/mol, XLogP of 7.03, 13 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-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-5-yl]amino]heptoxy]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 176816106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).