[(3R)-3-(4-methoxyphenyl)-1-methyl-3,4-dihydroisoquinolin-6-yl] adamantane-1-carboxylate

C28H31NO3 — CID 155935843

IUPAC[(3R)-3-(4-methoxyphenyl)-1-methyl-3,4-dihydroisoquinolin-6-yl] adamantane-1-carboxylate
SMILESCOc1ccc([C@H]2Cc3cc(OC(=O)C45CC6CC(CC(C6)C4)C5)ccc3C(C)=N2)cc1
InChIInChI=1S/C28H31NO3/c1-17-25-8-7-24(12-22(25)13-26(29-17)21-3-5-23(31-2)6-4-21)32-27(30)28-14-18-9-19(15-28)11-20(10-18)16-28/h3-8,12,18-20,26H,9-11,13-16H2,1-2H3/t18?,19?,20?,26-,28?/m1/s1
InChIKeyWUIINMNTEDZECO-JUYOQADGSA-N
MW429.56 g/mol
LogP5.92
Rot. Bonds4

About [(3R)-3-(4-methoxyphenyl)-1-methyl-3,4-dihydroisoquinolin-6-yl] adamantane-1-carboxylate

[(3R)-3-(4-methoxyphenyl)-1-methyl-3,4-dihydroisoquinolin-6-yl] adamantane-1-carboxylate (PubChem CID 155935843) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is [(3R)-3-(4-methoxyphenyl)-1-methyl-3,4-dihydroisoquinolin-6-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(3R)-3-(4-methoxyphenyl)-1-methyl-3,4-dihydroisoquinolin-6-yl] adamantane-1-carboxylate
PubChem CID155935843
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name[(3R)-3-(4-methoxyphenyl)-1-methyl-3,4-dihydroisoquinolin-6-yl] adamantane-1-carboxylate
SMILESCOc1ccc([C@H]2Cc3cc(OC(=O)C45CC6CC(CC(C6)C4)C5)ccc3C(C)=N2)cc1
InChIInChI=1S/C28H31NO3/c1-17-25-8-7-24(12-22(25)13-26(29-17)21-3-5-23(31-2)6-4-21)32-27(30)28-14-18-9-19(15-28)11-20(10-18)16-28/h3-8,12,18-20,26H,9-11,13-16H2,1-2H3/t18?,19?,20?,26-,28?/m1/s1
InChIKeyWUIINMNTEDZECO-JUYOQADGSA-N
XLogP5.92
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-[2-(adamantan-1-yl)ethoxy]-1-(methylnitroso)-3-phenyl-1H-indene-2-carboxylate
CID 11670288
4-[1-(1-Adamantyl)ethyliminomethyl]-2-meth-oxyphenyl 3-phenylbutanoate
CID 129738629
4-[1-(1-Adamantyl)ethyliminomethyl]-2-meth-oxyphenyl octanoate
CID 129738679
4-[1-(1-Adamantyl)ethyliminomethyl]-2-meth-oxyphenyl decanoate
CID 129738705
4-[1-(1-Adamantyl)ethyliminomethyl]-2-meth-oxyphenyl octadecanoate
CID 129739041
4-[1-(1-Adamantyl)ethyliminomethyl]-2-meth-oxyphenyl phenylacetate
CID 129739117
(e)-4-(Cyclohexyliminomethyl)-2-methoxy-phenyl adamantane-1-carboxylate
CID 129740426
(e)-4-[1-(1-Adamantyl)ethyliminomethyl]-2-methoxyphenyl adamantane-1-carboxylate
CID 129740701
(e)-4-(Cyclohexyliminomethyl)-2-ethoxyphenyl adamantane-1-carboxylate
CID 129740737
(3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-3,4-dihydroisoquinoline
CID 138975072
(3R,4S)-6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-3,4-dihydroisoquinoline
CID 138975133
Ethyl 4-(benzhydrylideneamino)-4-(4-methoxyphenyl)-2,2-dimethylbutanoate
CID 162420286

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-methoxyphenyl)-1-methyl-3,4-dihydroisoquinolin-6-yl] adamantane-1-carboxylate?
The IUPAC name of [(3R)-3-(4-methoxyphenyl)-1-methyl-3,4-dihydroisoquinolin-6-yl] adamantane-1-carboxylate (CID 155935843) is [(3R)-3-(4-methoxyphenyl)-1-methyl-3,4-dihydroisoquinolin-6-yl] adamantane-1-carboxylate.
What is the SMILES notation for [(3R)-3-(4-methoxyphenyl)-1-methyl-3,4-dihydroisoquinolin-6-yl] adamantane-1-carboxylate?
The canonical SMILES for [(3R)-3-(4-methoxyphenyl)-1-methyl-3,4-dihydroisoquinolin-6-yl] adamantane-1-carboxylate is COc1ccc([C@H]2Cc3cc(OC(=O)C45CC6CC(CC(C6)C4)C5)ccc3C(C)=N2)cc1.
What is the InChIKey of [(3R)-3-(4-methoxyphenyl)-1-methyl-3,4-dihydroisoquinolin-6-yl] adamantane-1-carboxylate?
The InChIKey is WUIINMNTEDZECO-JUYOQADGSA-N. The full InChI is InChI=1S/C28H31NO3/c1-17-25-8-7-24(12-22(25)13-26(29-17)21-3-5-23(31-2)6-4-21)32-27(30)28-14-18-9-19(15-28)11-20(10-18)16-28/h3-8,12,18-20,26H,9-11,13-16H2,1-2H3/t18?,19?,20?,26-,28?/m1/s1.
What are the key properties of [(3R)-3-(4-methoxyphenyl)-1-methyl-3,4-dihydroisoquinolin-6-yl] adamantane-1-carboxylate?
[(3R)-3-(4-methoxyphenyl)-1-methyl-3,4-dihydroisoquinolin-6-yl] adamantane-1-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(4-methoxyphenyl)-1-methyl-3,4-dihydroisoquinolin-6-yl] adamantane-1-carboxylate is sourced from PubChem (CID 155935843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).