8-amino-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

C18H22N2O3 — CID 154370135

IUPAC8-amino-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
SMILESCOc1cc2c(c(N)c1O)C(Cc1ccc(O)cc1)N(C)CC2
InChIInChI=1S/C18H22N2O3/c1-20-8-7-12-10-15(23-2)18(22)17(19)16(12)14(20)9-11-3-5-13(21)6-4-11/h3-6,10,14,21-22H,7-9,19H2,1-2H3
InChIKeyPGWCKRJMBSFOAA-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.46
Rot. Bonds3

About 8-amino-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

8-amino-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol (PubChem CID 154370135) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 8-amino-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol.

Molecular Properties

Compound Name8-amino-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
PubChem CID154370135
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name8-amino-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
SMILESCOc1cc2c(c(N)c1O)C(Cc1ccc(O)cc1)N(C)CC2
InChIInChI=1S/C18H22N2O3/c1-20-8-7-12-10-15(23-2)18(22)17(19)16(12)14(20)9-11-3-5-13(21)6-4-11/h3-6,10,14,21-22H,7-9,19H2,1-2H3
InChIKeyPGWCKRJMBSFOAA-UHFFFAOYSA-N
XLogP2.46
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(7-methoxy-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenol
CID 11666529
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenyl]phenol
CID 102154059
(5S)-5-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol
CID 15690614
1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 11995266
ethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7055271
(6aR)-9-[4-[[(1S)-6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol
CID 102145309
(1S)-1-[[4-[5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 10031670
8-[4-[(5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol
CID 85237477
(1R)-1-[[4-[5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-hydroxyphenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 5316322
(1R)-1-[[4-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 163093188
4-[[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenol
CID 22294346
8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 11164521

Frequently Asked Questions

What is the IUPAC name of 8-amino-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol?
The IUPAC name of 8-amino-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol (CID 154370135) is 8-amino-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol.
What is the SMILES notation for 8-amino-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol?
The canonical SMILES for 8-amino-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol is COc1cc2c(c(N)c1O)C(Cc1ccc(O)cc1)N(C)CC2.
What is the InChIKey of 8-amino-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol?
The InChIKey is PGWCKRJMBSFOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-20-8-7-12-10-15(23-2)18(22)17(19)16(12)14(20)9-11-3-5-13(21)6-4-11/h3-6,10,14,21-22H,7-9,19H2,1-2H3.
What are the key properties of 8-amino-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol?
8-amino-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol has a molecular weight of 314.39 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol is sourced from PubChem (CID 154370135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).