[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 3,5-bis(trifluoromethyl)benzoate

C29H35F6NO3 — CID 57123742

IUPAC[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 3,5-bis(trifluoromethyl)benzoate
SMILESCN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(COC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@@H]12
InChIInChI=1S/C29H35F6NO3/c1-26-10-8-22-20(5-7-23-27(22,2)11-9-24(37)36(23)3)21(26)6-4-17(26)15-39-25(38)16-12-18(28(30,31)32)14-19(13-16)29(33,34)35/h12-14,17,20-23H,4-11,15H2,1-3H3/t17?,20-,21-,22+,23?,26+,27+/m0/s1
InChIKeySCHNXSZBEQVLRO-XETJYNKKSA-N
MW559.59 g/mol
LogP7.36
Rot. Bonds3

About [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 3,5-bis(trifluoromethyl)benzoate

[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 3,5-bis(trifluoromethyl)benzoate (PubChem CID 57123742) has the molecular formula C29H35F6NO3 and a molecular weight of 559.59 g/mol. Its IUPAC name is [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 3,5-bis(trifluoromethyl)benzoate
PubChem CID57123742
Molecular FormulaC29H35F6NO3
Molecular Weight559.59 g/mol
Exact Mass559.25
IUPAC Name[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 3,5-bis(trifluoromethyl)benzoate
SMILESCN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(COC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@@H]12
InChIInChI=1S/C29H35F6NO3/c1-26-10-8-22-20(5-7-23-27(22,2)11-9-24(37)36(23)3)21(26)6-4-17(26)15-39-25(38)16-12-18(28(30,31)32)14-19(13-16)29(33,34)35/h12-14,17,20-23H,4-11,15H2,1-3H3/t17?,20-,21-,22+,23?,26+,27+/m0/s1
InChIKeySCHNXSZBEQVLRO-XETJYNKKSA-N
XLogP7.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 3,5-bis(trifluoromethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 3,5-bis(trifluoromethyl)benzoate (CID 57123742) is [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 3,5-bis(trifluoromethyl)benzoate is CN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(COC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@@H]12.
What is the InChIKey of [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is SCHNXSZBEQVLRO-XETJYNKKSA-N. The full InChI is InChI=1S/C29H35F6NO3/c1-26-10-8-22-20(5-7-23-27(22,2)11-9-24(37)36(23)3)21(26)6-4-17(26)15-39-25(38)16-12-18(28(30,31)32)14-19(13-16)29(33,34)35/h12-14,17,20-23H,4-11,15H2,1-3H3/t17?,20-,21-,22+,23?,26+,27+/m0/s1.
What are the key properties of [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 3,5-bis(trifluoromethyl)benzoate?
[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 559.59 g/mol, XLogP of 7.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 57123742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).