(4S,5aR,9aR,11aR)-2,2,4,6,9a,11a-hexamethyl-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

C22H37NO — CID 59878768

IUPAC(4S,5aR,9aR,11aR)-2,2,4,6,9a,11a-hexamethyl-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCC1C[C@H]2N(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)CC(C)(C)CC3C12
InChIInChI=1S/C22H37NO/c1-14-11-17-22(5,10-8-18(24)23(17)6)15-7-9-21(4)13-20(2,3)12-16(21)19(14)15/h14-17,19H,7-13H2,1-6H3/t14?,15?,16?,17-,19?,21-,22-/m1/s1
InChIKeyMBZRNMQFJOIMKD-PDODHOACSA-N
MW331.54 g/mol
LogP5.12
Rot. Bonds

About (4S,5aR,9aR,11aR)-2,2,4,6,9a,11a-hexamethyl-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

(4S,5aR,9aR,11aR)-2,2,4,6,9a,11a-hexamethyl-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 59878768) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is (4S,5aR,9aR,11aR)-2,2,4,6,9a,11a-hexamethyl-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(4S,5aR,9aR,11aR)-2,2,4,6,9a,11a-hexamethyl-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
PubChem CID59878768
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name(4S,5aR,9aR,11aR)-2,2,4,6,9a,11a-hexamethyl-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCC1C[C@H]2N(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)CC(C)(C)CC3C12
InChIInChI=1S/C22H37NO/c1-14-11-17-22(5,10-8-18(24)23(17)6)15-7-9-21(4)13-20(2,3)12-16(21)19(14)15/h14-17,19H,7-13H2,1-6H3/t14?,15?,16?,17-,19?,21-,22-/m1/s1
InChIKeyMBZRNMQFJOIMKD-PDODHOACSA-N
XLogP5.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4S,5aR,9aR,11aR)-2,2,4,6,9a,11a-hexamethyl-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one with MolForge

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Related Compounds

(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
(2S,3aS,5aR,9aR,9bS,11aR)-2-hydroxy-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 42615366
(3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57075501
(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-(4-phenylphenoxy)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 70226369
(2S,3aS,4S,5aR,9aR,9bS,11aR)-2-(benzenesulfinyl)-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 11532010
[4-[[(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-2-yl]oxy]phenyl] thiohypochlorite
CID 57185044
(3aS,5aR,9aR,9bS,11aR)-2-[(4-chlorophenyl)methyl]-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 51016294
(1R,3aS,3bS,9aR,9bS,11aR)-1-butan-2-yl-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 70073014
(1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-1-[(2S)-2-hydroxybutan-2-yl]-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 22875675
(2S,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-2-[4-(1,3-oxazol-5-yl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 53245224
(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
(4S,9aR,11aR)-4,6,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 10158802

Frequently Asked Questions

What is the IUPAC name of (4S,5aR,9aR,11aR)-2,2,4,6,9a,11a-hexamethyl-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (4S,5aR,9aR,11aR)-2,2,4,6,9a,11a-hexamethyl-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 59878768) is (4S,5aR,9aR,11aR)-2,2,4,6,9a,11a-hexamethyl-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (4S,5aR,9aR,11aR)-2,2,4,6,9a,11a-hexamethyl-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (4S,5aR,9aR,11aR)-2,2,4,6,9a,11a-hexamethyl-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is CC1C[C@H]2N(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)CC(C)(C)CC3C12.
What is the InChIKey of (4S,5aR,9aR,11aR)-2,2,4,6,9a,11a-hexamethyl-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is MBZRNMQFJOIMKD-PDODHOACSA-N. The full InChI is InChI=1S/C22H37NO/c1-14-11-17-22(5,10-8-18(24)23(17)6)15-7-9-21(4)13-20(2,3)12-16(21)19(14)15/h14-17,19H,7-13H2,1-6H3/t14?,15?,16?,17-,19?,21-,22-/m1/s1.
What are the key properties of (4S,5aR,9aR,11aR)-2,2,4,6,9a,11a-hexamethyl-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
(4S,5aR,9aR,11aR)-2,2,4,6,9a,11a-hexamethyl-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 331.54 g/mol, XLogP of 5.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5aR,9aR,11aR)-2,2,4,6,9a,11a-hexamethyl-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 59878768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).