5-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole

C23H28N4O3 — CID 45252202

IUPAC5-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
SMILESCOc1cc2c(cc1OC)CN(C1CCCN(Cc3ccc4nonc4c3)C1)CC2
InChIInChI=1S/C23H28N4O3/c1-28-22-11-17-7-9-27(14-18(17)12-23(22)29-2)19-4-3-8-26(15-19)13-16-5-6-20-21(10-16)25-30-24-20/h5-6,10-12,19H,3-4,7-9,13-15H2,1-2H3
InChIKeyUOKHZWZUJHDISU-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.26
Rot. Bonds5

About 5-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole

5-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole (PubChem CID 45252202) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 5-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
PubChem CID45252202
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name5-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
SMILESCOc1cc2c(cc1OC)CN(C1CCCN(Cc3ccc4nonc4c3)C1)CC2
InChIInChI=1S/C23H28N4O3/c1-28-22-11-17-7-9-27(14-18(17)12-23(22)29-2)19-4-3-8-26(15-19)13-16-5-6-20-21(10-16)25-30-24-20/h5-6,10-12,19H,3-4,7-9,13-15H2,1-2H3
InChIKeyUOKHZWZUJHDISU-UHFFFAOYSA-N
XLogP3.26
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole with MolForge

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Related Compounds

6,7-dimethoxy-2-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 10863641
2-[1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 45233862
6,7-dimethoxy-2-[(1R,3S)-3-methylcyclohexyl]-3,4-dihydro-1H-isoquinoline
CID 7445947
methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate
CID 45227471
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid
CID 77090885
6,7-dimethoxy-2-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;dihydrate;trihydrochloride
CID 19804148
3-[(3S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 26412854
1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 29154396
2-[(2-methoxy-4-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939483
3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 45233883
5-[[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 56907304

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole?
The IUPAC name of 5-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole (CID 45252202) is 5-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 5-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole is COc1cc2c(cc1OC)CN(C1CCCN(Cc3ccc4nonc4c3)C1)CC2.
What is the InChIKey of 5-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole?
The InChIKey is UOKHZWZUJHDISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-28-22-11-17-7-9-27(14-18(17)12-23(22)29-2)19-4-3-8-26(15-19)13-16-5-6-20-21(10-16)25-30-24-20/h5-6,10-12,19H,3-4,7-9,13-15H2,1-2H3.
What are the key properties of 5-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole?
5-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole has a molecular weight of 408.50 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 45252202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).