(3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-2-propoxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

C22H37NO2 — CID 57201343

IUPAC(3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-2-propoxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCCCOC1C[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1
InChIInChI=1S/C22H37NO2/c1-5-12-25-15-13-18-16-6-7-19-22(3,11-9-20(24)23(19)4)17(16)8-10-21(18,2)14-15/h15-19H,5-14H2,1-4H3/t15?,16-,17-,18+,19?,21-,22-/m1/s1
InChIKeyODNKFXNBLSPHAM-FLZQHZKJSA-N
MW347.54 g/mol
LogP4.64
Rot. Bonds3

About (3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-2-propoxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

(3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-2-propoxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 57201343) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-2-propoxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-2-propoxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID57201343
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name(3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-2-propoxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCCCOC1C[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1
InChIInChI=1S/C22H37NO2/c1-5-12-25-15-13-18-16-6-7-19-22(3,11-9-20(24)23(19)4)17(16)8-10-21(18,2)14-15/h15-19H,5-14H2,1-4H3/t15?,16-,17-,18+,19?,21-,22-/m1/s1
InChIKeyODNKFXNBLSPHAM-FLZQHZKJSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.54
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3aS,3bS,9aR,9bR,11aR)-2,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57089441
(3aS,3bR,9aR,9bR,11aS)-2-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57170164
(9aR,11aR)-1,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 71056442
(2S,3aS,5aR,9aR,9bS,11aR)-2-methoxy-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 51008571
(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-1,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 57174037
N-[(1S,3aS,3bR,5aR,9aR,9bS,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]-N-heptylacetamide
CID 44597850
(1S,3R,3aS,3bR,5aR,9aR,9bS,11aR)-1,3,6,9a,11a-pentamethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 67650643
(3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-3a,3b,4,5,5a,8,9,9b,10,11-decahydro-3H-indeno[5,4-f]quinolin-7-one
CID 11289197
1-[(1S,3aS,3bS,5aR,9aR,9bS,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]ethyl tridecanoate
CID 22870641
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 57178579
2-[[(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]oxy]-N-tert-butylacetamide
CID 67726936
(1Z,3aS,3bS,9aR,9bR,11aS)-1-(1-bromoethylidene)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 69437291

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-2-propoxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-2-propoxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 57201343) is (3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-2-propoxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-2-propoxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-2-propoxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CCCOC1C[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-2-propoxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is ODNKFXNBLSPHAM-FLZQHZKJSA-N. The full InChI is InChI=1S/C22H37NO2/c1-5-12-25-15-13-18-16-6-7-19-22(3,11-9-20(24)23(19)4)17(16)8-10-21(18,2)14-15/h15-19H,5-14H2,1-4H3/t15?,16-,17-,18+,19?,21-,22-/m1/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-2-propoxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
(3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-2-propoxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 347.54 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-2-propoxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 57201343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).