[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone

C22H26N2O4 — CID 70814881

IUPAC[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
SMILESCOc1cc2c(cc1OC)C(CO)N(C(=O)C1Cc3ccccc3CN1)CC2
InChIInChI=1S/C22H26N2O4/c1-27-20-10-15-7-8-24(19(13-25)17(15)11-21(20)28-2)22(26)18-9-14-5-3-4-6-16(14)12-23-18/h3-6,10-11,18-19,23,25H,7-9,12-13H2,1-2H3
InChIKeyRNCUNCXDNICNGW-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.84
Rot. Bonds4

About [1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone

[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone (PubChem CID 70814881) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone.

Molecular Properties

Compound Name[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
PubChem CID70814881
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
SMILESCOc1cc2c(cc1OC)C(CO)N(C(=O)C1Cc3ccccc3CN1)CC2
InChIInChI=1S/C22H26N2O4/c1-27-20-10-15-7-8-24(19(13-25)17(15)11-21(20)28-2)22(26)18-9-14-5-3-4-6-16(14)12-23-18/h3-6,10-11,18-19,23,25H,7-9,12-13H2,1-2H3
InChIKeyRNCUNCXDNICNGW-UHFFFAOYSA-N
XLogP1.84
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 70814908
3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 123339472
tert-butyl 1-(hydroxymethyl)-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121395794
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52994114
1-(6,7-dimethoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-3,3-dimethylbutan-2-one
CID 135000084
tert-butyl 1-(3-hydroxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768332
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 7096253
[(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
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
methyl (2R)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylate;hydrochloride
CID 67873772
(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70814865

Frequently Asked Questions

What is the IUPAC name of [1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The IUPAC name of [1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone (CID 70814881) is [1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone.
What is the SMILES notation for [1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The canonical SMILES for [1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone is COc1cc2c(cc1OC)C(CO)N(C(=O)C1Cc3ccccc3CN1)CC2.
What is the InChIKey of [1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The InChIKey is RNCUNCXDNICNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-27-20-10-15-7-8-24(19(13-25)17(15)11-21(20)28-2)22(26)18-9-14-5-3-4-6-16(14)12-23-18/h3-6,10-11,18-19,23,25H,7-9,12-13H2,1-2H3.
What are the key properties of [1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone has a molecular weight of 382.46 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone is sourced from PubChem (CID 70814881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).