(1R,3aS,3bS,9aR,9bS,11aS)-2,4,9a,11a-tetramethyl-1-[(E)-1-phenylbut-1-en-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

C30H41NO — CID 67727438

IUPAC(1R,3aS,3bS,9aR,9bS,11aS)-2,4,9a,11a-tetramethyl-1-[(E)-1-phenylbut-1-en-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCC/C(=C\c1ccccc1)[C@H]1C(C)C[C@H]2[C@@H]3C(C)CC4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H41NO/c1-6-22(18-21-10-8-7-9-11-21)28-20(3)16-24-27-19(2)17-25-29(4,15-13-26(32)31-25)23(27)12-14-30(24,28)5/h7-11,13,15,18-20,23-25,27-28H,6,12,14,16-17H2,1-5H3,(H,31,32)/b22-18+/t19?,20?,23-,24-,25?,27+,28+,29+,30-/m0/s1
InChIKeyVDLUVAPLCAIEMZ-RKIBDYQGSA-N
MW431.66 g/mol
LogP6.89
Rot. Bonds3

About (1R,3aS,3bS,9aR,9bS,11aS)-2,4,9a,11a-tetramethyl-1-[(E)-1-phenylbut-1-en-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

(1R,3aS,3bS,9aR,9bS,11aS)-2,4,9a,11a-tetramethyl-1-[(E)-1-phenylbut-1-en-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 67727438) has the molecular formula C30H41NO and a molecular weight of 431.66 g/mol. Its IUPAC name is (1R,3aS,3bS,9aR,9bS,11aS)-2,4,9a,11a-tetramethyl-1-[(E)-1-phenylbut-1-en-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1R,3aS,3bS,9aR,9bS,11aS)-2,4,9a,11a-tetramethyl-1-[(E)-1-phenylbut-1-en-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
PubChem CID67727438
Molecular FormulaC30H41NO
Molecular Weight431.66 g/mol
Exact Mass431.32
IUPAC Name(1R,3aS,3bS,9aR,9bS,11aS)-2,4,9a,11a-tetramethyl-1-[(E)-1-phenylbut-1-en-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCC/C(=C\c1ccccc1)[C@H]1C(C)C[C@H]2[C@@H]3C(C)CC4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H41NO/c1-6-22(18-21-10-8-7-9-11-21)28-20(3)16-24-27-19(2)17-25-29(4,15-13-26(32)31-25)23(27)12-14-30(24,28)5/h7-11,13,15,18-20,23-25,27-28H,6,12,14,16-17H2,1-5H3,(H,31,32)/b22-18+/t19?,20?,23-,24-,25?,27+,28+,29+,30-/m0/s1
InChIKeyVDLUVAPLCAIEMZ-RKIBDYQGSA-N
XLogP6.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,3aS,3bS,9aR,9bS,11aS)-2,4,9a,11a-tetramethyl-1-[(E)-1-phenylbut-1-en-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one with MolForge

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Related Compounds

(5aR)-2,4,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 59904491
(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-3,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 67651608
tert-butyl (4R)-4-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]pentanoate
CID 22869126
(3aS,3bS,9aR,9bR,11aR)-4,9a,11a-trimethyl-2-pyridin-2-yloxy-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 70284623
(3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-[hydroxy(phenyl)methyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 54139953
(3aS,3bR,9aR,9bR,11aS)-1-cyclopropyloxy-4-ethyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 70147601
(2S,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-2-pyridin-3-yloxy-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 70285897
(3aS,3bS,9aR,9bR,11aR)-4,9a,11a-trimethyl-2-(1,2-oxazol-3-yloxy)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 70286387
3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoic acid
CID 67676487
(1R,9aR,11aR)-1-(2-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 168911784
(1S,3aR,3bS,5aS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid;(1S,3aR,3bS,5aS,9aR,9bR,11aS)-9a,11a-dimethyl-1-propanoyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one;methanamine
CID 164970870
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 66800691

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,3bS,9aR,9bS,11aS)-2,4,9a,11a-tetramethyl-1-[(E)-1-phenylbut-1-en-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (1R,3aS,3bS,9aR,9bS,11aS)-2,4,9a,11a-tetramethyl-1-[(E)-1-phenylbut-1-en-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 67727438) is (1R,3aS,3bS,9aR,9bS,11aS)-2,4,9a,11a-tetramethyl-1-[(E)-1-phenylbut-1-en-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1R,3aS,3bS,9aR,9bS,11aS)-2,4,9a,11a-tetramethyl-1-[(E)-1-phenylbut-1-en-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1R,3aS,3bS,9aR,9bS,11aS)-2,4,9a,11a-tetramethyl-1-[(E)-1-phenylbut-1-en-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is CC/C(=C\c1ccccc1)[C@H]1C(C)C[C@H]2[C@@H]3C(C)CC4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1R,3aS,3bS,9aR,9bS,11aS)-2,4,9a,11a-tetramethyl-1-[(E)-1-phenylbut-1-en-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is VDLUVAPLCAIEMZ-RKIBDYQGSA-N. The full InChI is InChI=1S/C30H41NO/c1-6-22(18-21-10-8-7-9-11-21)28-20(3)16-24-27-19(2)17-25-29(4,15-13-26(32)31-25)23(27)12-14-30(24,28)5/h7-11,13,15,18-20,23-25,27-28H,6,12,14,16-17H2,1-5H3,(H,31,32)/b22-18+/t19?,20?,23-,24-,25?,27+,28+,29+,30-/m0/s1.
What are the key properties of (1R,3aS,3bS,9aR,9bS,11aS)-2,4,9a,11a-tetramethyl-1-[(E)-1-phenylbut-1-en-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
(1R,3aS,3bS,9aR,9bS,11aS)-2,4,9a,11a-tetramethyl-1-[(E)-1-phenylbut-1-en-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 431.66 g/mol, XLogP of 6.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,3bS,9aR,9bS,11aS)-2,4,9a,11a-tetramethyl-1-[(E)-1-phenylbut-1-en-2-yl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 67727438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).