(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

C21H35NO — CID 67650643

IUPAC(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
SMILESC[C@@H]1C[C@H](C)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4N(C)C(=O)CC[C@]34C)[C@H]12
InChIInChI=1S/C21H35NO/c1-13-12-14(2)20(3)10-8-16-15(19(13)20)6-7-17-21(16,4)11-9-18(23)22(17)5/h13-17,19H,6-12H2,1-5H3/t13-,14+,15-,16+,17-,19+,20-,21-/m1/s1
InChIKeyXDCOSPFSNLCLRW-AHOYYIJQSA-N
MW317.52 g/mol
LogP4.73
Rot. Bonds

About (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

(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 (PubChem CID 67650643) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67650643
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name(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
SMILESC[C@@H]1C[C@H](C)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4N(C)C(=O)CC[C@]34C)[C@H]12
InChIInChI=1S/C21H35NO/c1-13-12-14(2)20(3)10-8-16-15(19(13)20)6-7-17-21(16,4)11-9-18(23)22(17)5/h13-17,19H,6-12H2,1-5H3/t13-,14+,15-,16+,17-,19+,20-,21-/m1/s1
InChIKeyXDCOSPFSNLCLRW-AHOYYIJQSA-N
XLogP4.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(2,6-dimethylpiperidine-1-carbonyl)-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 67742260
(3aS,3bS,9aR,9bR,11aS)-1-(2,6-dimethylpiperidine-1-carbonyl)-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 56986263
(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
(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
(3aS,3bS,9aR,9bR,11aS)-1-[(1-fluorocyclopropyl)amino]-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 70170236
(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
1-[[(3aS,3bS,9aR,9bR,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]methyl]-3-propan-2-ylurea
CID 57167609
N-[(1S,2R,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2-propan-2-yl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]acetamide
CID 67727445
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@H](C)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4N(C)C(=O)CC[C@]34C)[C@H]12.
What is the InChIKey of (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?
The InChIKey is XDCOSPFSNLCLRW-AHOYYIJQSA-N. The full InChI is InChI=1S/C21H35NO/c1-13-12-14(2)20(3)10-8-16-15(19(13)20)6-7-17-21(16,4)11-9-18(23)22(17)5/h13-17,19H,6-12H2,1-5H3/t13-,14+,15-,16+,17-,19+,20-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 317.52 g/mol, XLogP of 4.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67650643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).