1-adamantyl-[(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C31H39NO4 — CID 41048847

IUPAC1-adamantyl-[(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C31H39NO4/c1-4-20-5-7-25(8-6-20)36-19-27-26-15-29(35-3)28(34-2)14-24(26)9-10-32(27)30(33)31-16-21-11-22(17-31)13-23(12-21)18-31/h5-8,14-15,21-23,27H,4,9-13,16-19H2,1-3H3/t21?,22?,23?,27-,31?/m0/s1
InChIKeyCXOKDLVTETTXIM-LIKJAAGDSA-N
MW489.66 g/mol
LogP5.99
Rot. Bonds7

About 1-adamantyl-[(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

1-adamantyl-[(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 41048847) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is 1-adamantyl-[(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID41048847
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Name1-adamantyl-[(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C31H39NO4/c1-4-20-5-7-25(8-6-20)36-19-27-26-15-29(35-3)28(34-2)14-24(26)9-10-32(27)30(33)31-16-21-11-22(17-31)13-23(12-21)18-31/h5-8,14-15,21-23,27H,4,9-13,16-19H2,1-3H3/t21?,22?,23?,27-,31?/m0/s1
InChIKeyCXOKDLVTETTXIM-LIKJAAGDSA-N
XLogP5.99
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-adamantyl-[(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Related Compounds

ethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 27651701
1-adamantyl-[(1S)-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048863
1-adamantyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 3534675
(2-bromophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 23882455
[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-propan-2-yloxyphenyl)methanone
CID 23990087
[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone
CID 23798323
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethylphenyl)methanone
CID 91073323
1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 23986717
1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 7096253
1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone
CID 4617263
[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 3520212
(5-chloro-2-nitrophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 23848460

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of 1-adamantyl-[(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 41048847) is 1-adamantyl-[(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for 1-adamantyl-[(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for 1-adamantyl-[(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-adamantyl-[(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is CXOKDLVTETTXIM-LIKJAAGDSA-N. The full InChI is InChI=1S/C31H39NO4/c1-4-20-5-7-25(8-6-20)36-19-27-26-15-29(35-3)28(34-2)14-24(26)9-10-32(27)30(33)31-16-21-11-22(17-31)13-23(12-21)18-31/h5-8,14-15,21-23,27H,4,9-13,16-19H2,1-3H3/t21?,22?,23?,27-,31?/m0/s1.
What are the key properties of 1-adamantyl-[(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
1-adamantyl-[(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 489.66 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 41048847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).