1-[(4aR,10aS)-7-methoxy-5,5-dimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-1-yl]ethanone

C18H25NO2 — CID 86733859

IUPAC1-[(4aR,10aS)-7-methoxy-5,5-dimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-1-yl]ethanone
SMILESCOc1ccc2c(c1)C(C)(C)[C@H]1CCCN(C(C)=O)[C@H]1C2
InChIInChI=1S/C18H25NO2/c1-12(20)19-9-5-6-15-17(19)10-13-7-8-14(21-4)11-16(13)18(15,2)3/h7-8,11,15,17H,5-6,9-10H2,1-4H3/t15-,17-/m0/s1
InChIKeyOYVKTEHSTVYOFA-RDJZCZTQSA-N
MW287.40 g/mol
LogP3.16
Rot. Bonds1

About 1-[(4aR,10aS)-7-methoxy-5,5-dimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-1-yl]ethanone

1-[(4aR,10aS)-7-methoxy-5,5-dimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-1-yl]ethanone (PubChem CID 86733859) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-[(4aR,10aS)-7-methoxy-5,5-dimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,10aS)-7-methoxy-5,5-dimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-1-yl]ethanone
PubChem CID86733859
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-[(4aR,10aS)-7-methoxy-5,5-dimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-1-yl]ethanone
SMILESCOc1ccc2c(c1)C(C)(C)[C@H]1CCCN(C(C)=O)[C@H]1C2
InChIInChI=1S/C18H25NO2/c1-12(20)19-9-5-6-15-17(19)10-13-7-8-14(21-4)11-16(13)18(15,2)3/h7-8,11,15,17H,5-6,9-10H2,1-4H3/t15-,17-/m0/s1
InChIKeyOYVKTEHSTVYOFA-RDJZCZTQSA-N
XLogP3.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4aR,10aS)-7-methoxy-5,5-dimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-1-yl]ethanone with MolForge

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Related Compounds

7-methoxy-1,5,5-trimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinoline
CID 21436183
(4aS,10aR)-7-methoxy-1,5,5-trimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinoline
CID 22792255
methyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate
CID 25178335
ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 44537524
(E)-1-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]but-2-en-1-one
CID 21457321
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
1H-indol-5-yl-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methanone
CID 15974229
N-(5-methoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)acetamide
CID 70556870
1,5,5-trimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol
CID 21436194
(4aS,10aS)-1,5,5-trimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol
CID 54496451
methoxy-[(1R,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]phosphinic acid
CID 58600413
1-[(1S,9R,10S)-4-methoxy-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]ethanone
CID 118583907

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,10aS)-7-methoxy-5,5-dimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-1-yl]ethanone?
The IUPAC name of 1-[(4aR,10aS)-7-methoxy-5,5-dimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-1-yl]ethanone (CID 86733859) is 1-[(4aR,10aS)-7-methoxy-5,5-dimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aR,10aS)-7-methoxy-5,5-dimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(4aR,10aS)-7-methoxy-5,5-dimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-1-yl]ethanone is COc1ccc2c(c1)C(C)(C)[C@H]1CCCN(C(C)=O)[C@H]1C2.
What is the InChIKey of 1-[(4aR,10aS)-7-methoxy-5,5-dimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-1-yl]ethanone?
The InChIKey is OYVKTEHSTVYOFA-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H25NO2/c1-12(20)19-9-5-6-15-17(19)10-13-7-8-14(21-4)11-16(13)18(15,2)3/h7-8,11,15,17H,5-6,9-10H2,1-4H3/t15-,17-/m0/s1.
What are the key properties of 1-[(4aR,10aS)-7-methoxy-5,5-dimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-1-yl]ethanone?
1-[(4aR,10aS)-7-methoxy-5,5-dimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-1-yl]ethanone has a molecular weight of 287.40 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,10aS)-7-methoxy-5,5-dimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-1-yl]ethanone is sourced from PubChem (CID 86733859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).