4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-iodo-6-methoxyphenol

C19H22INO4 — CID 1376220

IUPAC4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-iodo-6-methoxyphenol
SMILESCOc1cc2c(cc1OC)CN(Cc1cc(I)c(O)c(OC)c1)CC2
InChIInChI=1S/C19H22INO4/c1-23-16-8-13-4-5-21(11-14(13)9-17(16)24-2)10-12-6-15(20)19(22)18(7-12)25-3/h6-9,22H,4-5,10-11H2,1-3H3
InChIKeyLQYMVZJOCBNOLZ-UHFFFAOYSA-N
MW455.29 g/mol
LogP3.58
Rot. Bonds5

About 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-iodo-6-methoxyphenol

4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-iodo-6-methoxyphenol (PubChem CID 1376220) has the molecular formula C19H22INO4 and a molecular weight of 455.29 g/mol. Its IUPAC name is 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-iodo-6-methoxyphenol.

Molecular Properties

Compound Name4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-iodo-6-methoxyphenol
PubChem CID1376220
Molecular FormulaC19H22INO4
Molecular Weight455.29 g/mol
Exact Mass455.06
IUPAC Name4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-iodo-6-methoxyphenol
SMILESCOc1cc2c(cc1OC)CN(Cc1cc(I)c(O)c(OC)c1)CC2
InChIInChI=1S/C19H22INO4/c1-23-16-8-13-4-5-21(11-14(13)9-17(16)24-2)10-12-6-15(20)19(22)18(7-12)25-3/h6-9,22H,4-5,10-11H2,1-3H3
InChIKeyLQYMVZJOCBNOLZ-UHFFFAOYSA-N
XLogP3.58
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.29
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-iodo-6-methoxyphenol with MolForge

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-iodo-6-methoxyphenol
CID 1375755
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
2-[(3,5-difluorophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-ol
CID 91227364
2-benzyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 24953254
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol
CID 2838540
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 10334860
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
7-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 46201610
2-[(3,5-difluorophenyl)methyl]-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 91109625
6,7-dimethoxy-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 3772747
4-(1,3-dihydroisoindol-2-ylmethyl)-2,6-dimethoxyphenol
CID 82958668

Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-iodo-6-methoxyphenol?
The IUPAC name of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-iodo-6-methoxyphenol (CID 1376220) is 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-iodo-6-methoxyphenol.
What is the SMILES notation for 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-iodo-6-methoxyphenol?
The canonical SMILES for 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-iodo-6-methoxyphenol is COc1cc2c(cc1OC)CN(Cc1cc(I)c(O)c(OC)c1)CC2.
What is the InChIKey of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-iodo-6-methoxyphenol?
The InChIKey is LQYMVZJOCBNOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22INO4/c1-23-16-8-13-4-5-21(11-14(13)9-17(16)24-2)10-12-6-15(20)19(22)18(7-12)25-3/h6-9,22H,4-5,10-11H2,1-3H3.
What are the key properties of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-iodo-6-methoxyphenol?
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-iodo-6-methoxyphenol has a molecular weight of 455.29 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-iodo-6-methoxyphenol is sourced from PubChem (CID 1376220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).