ethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate

C32H39NO6 — CID 27651701

IUPACethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C32H39NO6/c1-4-38-30(34)23-5-7-25(8-6-23)39-19-27-26-15-29(37-3)28(36-2)14-24(26)9-10-33(27)31(35)32-16-20-11-21(17-32)13-22(12-20)18-32/h5-8,14-15,20-22,27H,4,9-13,16-19H2,1-3H3/t20?,21?,22?,27-,32?/m0/s1
InChIKeyDUMJHTRDRDWPAR-IALHBCRKSA-N
MW533.67 g/mol
LogP5.60
Rot. Bonds8

About ethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate

ethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (PubChem CID 27651701) has the molecular formula C32H39NO6 and a molecular weight of 533.67 g/mol. Its IUPAC name is ethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
PubChem CID27651701
Molecular FormulaC32H39NO6
Molecular Weight533.67 g/mol
Exact Mass533.28
IUPAC Nameethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C32H39NO6/c1-4-38-30(34)23-5-7-25(8-6-23)39-19-27-26-15-29(37-3)28(36-2)14-24(26)9-10-33(27)31(35)32-16-20-11-21(17-32)13-22(12-20)18-32/h5-8,14-15,20-22,27H,4,9-13,16-19H2,1-3H3/t20?,21?,22?,27-,32?/m0/s1
InChIKeyDUMJHTRDRDWPAR-IALHBCRKSA-N
XLogP5.60
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate with MolForge

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Related Compounds

1-adamantyl-[(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048847
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
ethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 42126650
ethyl 4-[[2-[2-(4-fluorophenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5129248
ethyl 4-[[(1R)-6,7-dimethoxy-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 42126653
ethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4204774
ethyl 4-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153456
methyl 4-[[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4252834
ethyl 4-[[(1R)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153460
ethyl 4-[[(1S)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153461
methyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5008618

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The IUPAC name of ethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (CID 27651701) is ethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.
What is the SMILES notation for ethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The canonical SMILES for ethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is CCOC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of ethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The InChIKey is DUMJHTRDRDWPAR-IALHBCRKSA-N. The full InChI is InChI=1S/C32H39NO6/c1-4-38-30(34)23-5-7-25(8-6-23)39-19-27-26-15-29(37-3)28(36-2)14-24(26)9-10-33(27)31(35)32-16-20-11-21(17-32)13-22(12-20)18-32/h5-8,14-15,20-22,27H,4,9-13,16-19H2,1-3H3/t20?,21?,22?,27-,32?/m0/s1.
What are the key properties of ethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
ethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate has a molecular weight of 533.67 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is sourced from PubChem (CID 27651701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).