[(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] benzoate

C27H39NO2 — CID 22879794

IUPAC[(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] benzoate
SMILESC[C@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)CCC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H39NO2/c1-18-17-22-20-11-12-23-26(2,14-8-16-28(23)4)21(20)13-15-27(22,3)24(18)30-25(29)19-9-6-5-7-10-19/h5-7,9-10,18,20-24H,8,11-17H2,1-4H3/t18-,20+,21-,22-,23+,24-,26+,27-/m0/s1
InChIKeyWTEIKBAEIDVLSL-VUCQGZDLSA-N
MW409.61 g/mol
LogP5.79
Rot. Bonds2

About [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] benzoate

[(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] benzoate (PubChem CID 22879794) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] benzoate
PubChem CID22879794
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name[(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] benzoate
SMILESC[C@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)CCC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H39NO2/c1-18-17-22-20-11-12-23-26(2,14-8-16-28(23)4)21(20)13-15-27(22,3)24(18)30-25(29)19-9-6-5-7-10-19/h5-7,9-10,18,20-24H,8,11-17H2,1-4H3/t18-,20+,21-,22-,23+,24-,26+,27-/m0/s1
InChIKeyWTEIKBAEIDVLSL-VUCQGZDLSA-N
XLogP5.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] benzoate?
The IUPAC name of [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] benzoate (CID 22879794) is [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] benzoate.
What is the SMILES notation for [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] benzoate?
The canonical SMILES for [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] benzoate is C[C@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)CCC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] benzoate?
The InChIKey is WTEIKBAEIDVLSL-VUCQGZDLSA-N. The full InChI is InChI=1S/C27H39NO2/c1-18-17-22-20-11-12-23-26(2,14-8-16-28(23)4)21(20)13-15-27(22,3)24(18)30-25(29)19-9-6-5-7-10-19/h5-7,9-10,18,20-24H,8,11-17H2,1-4H3/t18-,20+,21-,22-,23+,24-,26+,27-/m0/s1.
What are the key properties of [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] benzoate?
[(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] benzoate has a molecular weight of 409.61 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] benzoate is sourced from PubChem (CID 22879794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).