2-[3-(4-chlorophenyl)butyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;(Z)-4-hydroxy-4-oxobut-2-enoate

C25H30ClNO6 — CID 6433652

IUPAC2-[3-(4-chlorophenyl)butyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCOc1cc2c(cc1OC)C[NH+](CCC(C)c1ccc(Cl)cc1)CC2.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C21H26ClNO2.C4H4O4/c1-15(16-4-6-19(22)7-5-16)8-10-23-11-9-17-12-20(24-2)21(25-3)13-18(17)14-23;5-3(6)1-2-4(7)8/h4-7,12-13,15H,8-11,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMHWJRYPPRWAZIT-BTJKTKAUSA-N
MW475.97 g/mol
LogP1.87
Rot. Bonds8

About 2-[3-(4-chlorophenyl)butyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;(Z)-4-hydroxy-4-oxobut-2-enoate

2-[3-(4-chlorophenyl)butyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6433652) has the molecular formula C25H30ClNO6 and a molecular weight of 475.97 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)butyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)butyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6433652
Molecular FormulaC25H30ClNO6
Molecular Weight475.97 g/mol
Exact Mass475.18
IUPAC Name2-[3-(4-chlorophenyl)butyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCOc1cc2c(cc1OC)C[NH+](CCC(C)c1ccc(Cl)cc1)CC2.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C21H26ClNO2.C4H4O4/c1-15(16-4-6-19(22)7-5-16)8-10-23-11-9-17-12-20(24-2)21(25-3)13-18(17)14-23;5-3(6)1-2-4(7)8/h4-7,12-13,15H,8-11,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMHWJRYPPRWAZIT-BTJKTKAUSA-N
XLogP1.87
TPSA100.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 3275000
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 8760578
4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide
CID 2467877
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8786586
(1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol
CID 2115105
(2R)-N-(4-chlorophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8513841
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 2495469
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8636695
N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8760633
N-(2,3-dichlorophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8760687
N-(3,5-dichloro-2-pyridinyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8786566
2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione
CID 6978163

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)butyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 2-[3-(4-chlorophenyl)butyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6433652) is 2-[3-(4-chlorophenyl)butyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 2-[3-(4-chlorophenyl)butyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 2-[3-(4-chlorophenyl)butyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;(Z)-4-hydroxy-4-oxobut-2-enoate is COc1cc2c(cc1OC)C[NH+](CCC(C)c1ccc(Cl)cc1)CC2.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of 2-[3-(4-chlorophenyl)butyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is MHWJRYPPRWAZIT-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H26ClNO2.C4H4O4/c1-15(16-4-6-19(22)7-5-16)8-10-23-11-9-17-12-20(24-2)21(25-3)13-18(17)14-23;5-3(6)1-2-4(7)8/h4-7,12-13,15H,8-11,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-[3-(4-chlorophenyl)butyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;(Z)-4-hydroxy-4-oxobut-2-enoate?
2-[3-(4-chlorophenyl)butyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 475.97 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)butyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6433652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).