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

C28H41NO4 — CID 70225515

IUPAC(3aS,3bS,9aR,9bR,11aR)-6-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-4,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCOc1ccc(CN2C(=O)CC[C@@]3(C)C2CC(C)[C@@H]2[C@H]3CC[C@]3(C)CC(O)C[C@@H]23)c(OC)c1
InChIInChI=1S/C28H41NO4/c1-17-12-24-28(3,21-8-10-27(2)15-19(30)13-22(27)26(17)21)11-9-25(31)29(24)16-18-6-7-20(32-4)14-23(18)33-5/h6-7,14,17,19,21-22,24,26,30H,8-13,15-16H2,1-5H3/t17?,19?,21-,22+,24?,26-,27-,28-/m1/s1
InChIKeyRREGJPLEBFKELO-OVPRRFJASA-N
MW455.64 g/mol
LogP5.04
Rot. Bonds4

About (3aS,3bS,9aR,9bR,11aR)-6-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-4,9a,11a-trimethyl-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-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-4,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 70225515) has the molecular formula C28H41NO4 and a molecular weight of 455.64 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aR)-6-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-4,9a,11a-trimethyl-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-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-4,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID70225515
Molecular FormulaC28H41NO4
Molecular Weight455.64 g/mol
Exact Mass455.30
IUPAC Name(3aS,3bS,9aR,9bR,11aR)-6-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-4,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCOc1ccc(CN2C(=O)CC[C@@]3(C)C2CC(C)[C@@H]2[C@H]3CC[C@]3(C)CC(O)C[C@@H]23)c(OC)c1
InChIInChI=1S/C28H41NO4/c1-17-12-24-28(3,21-8-10-27(2)15-19(30)13-22(27)26(17)21)11-9-25(31)29(24)16-18-6-7-20(32-4)14-23(18)33-5/h6-7,14,17,19,21-22,24,26,30H,8-13,15-16H2,1-5H3/t17?,19?,21-,22+,24?,26-,27-,28-/m1/s1
InChIKeyRREGJPLEBFKELO-OVPRRFJASA-N
XLogP5.04
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,3bS,9aR,9bR,11aR)-6-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-4,9a,11a-trimethyl-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

(1S,3aS,3bR,4S,5aR,9aR,9bS,11aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-hydroxy-4,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 70274258
(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
(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,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
[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
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(3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione
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CID 54501513
1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 131734574
2-hydroxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 73084380
(2R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
CID 50970711

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aR)-6-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-4,9a,11a-trimethyl-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-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-4,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 70225515) is (3aS,3bS,9aR,9bR,11aR)-6-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-4,9a,11a-trimethyl-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-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-4,9a,11a-trimethyl-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-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-4,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is COc1ccc(CN2C(=O)CC[C@@]3(C)C2CC(C)[C@@H]2[C@H]3CC[C@]3(C)CC(O)C[C@@H]23)c(OC)c1.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aR)-6-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-4,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is RREGJPLEBFKELO-OVPRRFJASA-N. The full InChI is InChI=1S/C28H41NO4/c1-17-12-24-28(3,21-8-10-27(2)15-19(30)13-22(27)26(17)21)11-9-25(31)29(24)16-18-6-7-20(32-4)14-23(18)33-5/h6-7,14,17,19,21-22,24,26,30H,8-13,15-16H2,1-5H3/t17?,19?,21-,22+,24?,26-,27-,28-/m1/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aR)-6-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-4,9a,11a-trimethyl-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-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-4,9a,11a-trimethyl-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 455.64 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aR)-6-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-4,9a,11a-trimethyl-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 70225515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).