3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C23H26N2O6 — CID 123339472

IUPAC3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(CO)N(C(=O)C1Cc3ccccc3CN1C(=O)O)CC2
InChIInChI=1S/C23H26N2O6/c1-30-20-10-15-7-8-24(19(13-26)17(15)11-21(20)31-2)22(27)18-9-14-5-3-4-6-16(14)12-25(18)23(28)29/h3-6,10-11,18-19,26H,7-9,12-13H2,1-2H3,(H,28,29)
InChIKeyFGKMUIQVIBZUTF-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.23
Rot. Bonds4

About 3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 123339472) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID123339472
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(CO)N(C(=O)C1Cc3ccccc3CN1C(=O)O)CC2
InChIInChI=1S/C23H26N2O6/c1-30-20-10-15-7-8-24(19(13-26)17(15)11-21(20)31-2)22(27)18-9-14-5-3-4-6-16(14)12-25(18)23(28)29/h3-6,10-11,18-19,26H,7-9,12-13H2,1-2H3,(H,28,29)
InChIKeyFGKMUIQVIBZUTF-UHFFFAOYSA-N
XLogP2.23
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Related Compounds

3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 123852377
[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 70814881
(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70814865
[(1S)-1-[(dimethylamino)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 70814871
tert-butyl 1-(hydroxymethyl)-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121395794
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 70814852
[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride
CID 70814863
tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70814946
[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 70814864
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 52950590
(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70814980

Frequently Asked Questions

What is the IUPAC name of 3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 123339472) is 3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is COc1cc2c(cc1OC)C(CO)N(C(=O)C1Cc3ccccc3CN1C(=O)O)CC2.
What is the InChIKey of 3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is FGKMUIQVIBZUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-30-20-10-15-7-8-24(19(13-26)17(15)11-21(20)31-2)22(27)18-9-14-5-3-4-6-16(14)12-25(18)23(28)29/h3-6,10-11,18-19,26H,7-9,12-13H2,1-2H3,(H,28,29).
What are the key properties of 3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 123339472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).