(2S,4R)-4-benzyl-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline

C21H25N — CID 18649593

IUPAC(2S,4R)-4-benzyl-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline
SMILESC[C@H]1CC2c3ccccc3CCC2[C@@H](Cc2ccccc2)N1
InChIInChI=1S/C21H25N/c1-15-13-20-18-10-6-5-9-17(18)11-12-19(20)21(22-15)14-16-7-3-2-4-8-16/h2-10,15,19-22H,11-14H2,1H3/t15-,19?,20?,21+/m0/s1
InChIKeyWAGFCXLPCOJMHX-NUDUCMMGSA-N
MW291.44 g/mol
LogP4.33
Rot. Bonds2

About (2S,4R)-4-benzyl-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline

(2S,4R)-4-benzyl-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline (PubChem CID 18649593) has the molecular formula C21H25N and a molecular weight of 291.44 g/mol. Its IUPAC name is (2S,4R)-4-benzyl-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline.

Molecular Properties

Compound Name(2S,4R)-4-benzyl-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline
PubChem CID18649593
Molecular FormulaC21H25N
Molecular Weight291.44 g/mol
Exact Mass291.20
IUPAC Name(2S,4R)-4-benzyl-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline
SMILESC[C@H]1CC2c3ccccc3CCC2[C@@H](Cc2ccccc2)N1
InChIInChI=1S/C21H25N/c1-15-13-20-18-10-6-5-9-17(18)11-12-19(20)21(22-15)14-16-7-3-2-4-8-16/h2-10,15,19-22H,11-14H2,1H3/t15-,19?,20?,21+/m0/s1
InChIKeyWAGFCXLPCOJMHX-NUDUCMMGSA-N
XLogP4.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2S,4R)-4-benzyl-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline with MolForge

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Related Compounds

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CID 134957742
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CID 19793261
3-benzyl-6-methyl-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline
CID 115420221
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CID 154088130
4-benzyl-2-methyl-1,2,3,4-tetrahydroquinoline
CID 79234771
1-tert-butyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 23542126
[(1S,2R)-1-benzyl-1,2,3,4-tetrahydronaphthalen-2-yl]azanium chloride
CID 11807876
3-benzyl-5-methyl-2-phenyl-1,4-thiazepane
CID 66233752
(2S,4R)-5-benzyl-4-methylpyrrolidin-2-amine
CID 54217880
1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 69102242
(3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 67854144

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-benzyl-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline?
The IUPAC name of (2S,4R)-4-benzyl-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline (CID 18649593) is (2S,4R)-4-benzyl-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline.
What is the SMILES notation for (2S,4R)-4-benzyl-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline?
The canonical SMILES for (2S,4R)-4-benzyl-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline is C[C@H]1CC2c3ccccc3CCC2[C@@H](Cc2ccccc2)N1.
What is the InChIKey of (2S,4R)-4-benzyl-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline?
The InChIKey is WAGFCXLPCOJMHX-NUDUCMMGSA-N. The full InChI is InChI=1S/C21H25N/c1-15-13-20-18-10-6-5-9-17(18)11-12-19(20)21(22-15)14-16-7-3-2-4-8-16/h2-10,15,19-22H,11-14H2,1H3/t15-,19?,20?,21+/m0/s1.
What are the key properties of (2S,4R)-4-benzyl-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline?
(2S,4R)-4-benzyl-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline has a molecular weight of 291.44 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-benzyl-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline is sourced from PubChem (CID 18649593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).