1-[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone

C31H45N3O5 — CID 28989867

IUPAC1-[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCCOc1ccc(C[C@@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)CN2CCN(C)CC2)cc1OCC
InChIInChI=1S/C31H45N3O5/c1-6-36-27-11-10-23(19-28(27)37-7-2)18-26-25-21-30(39-9-4)29(38-8-3)20-24(25)12-13-34(26)31(35)22-33-16-14-32(5)15-17-33/h10-11,19-21,26H,6-9,12-18,22H2,1-5H3/t26-/m1/s1
InChIKeyKWGYMOXATRPKCA-AREMUKBSSA-N
MW539.72 g/mol
LogP4.20
Rot. Bonds12

About 1-[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone

1-[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 28989867) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is 1-[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID28989867
Molecular FormulaC31H45N3O5
Molecular Weight539.72 g/mol
Exact Mass539.34
IUPAC Name1-[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCCOc1ccc(C[C@@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)CN2CCN(C)CC2)cc1OCC
InChIInChI=1S/C31H45N3O5/c1-6-36-27-11-10-23(19-28(27)37-7-2)18-26-25-21-30(39-9-4)29(38-8-3)20-24(25)12-13-34(26)31(35)22-33-16-14-32(5)15-17-33/h10-11,19-21,26H,6-9,12-18,22H2,1-5H3/t26-/m1/s1
InChIKeyKWGYMOXATRPKCA-AREMUKBSSA-N
XLogP4.20
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.72
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 3801092
(2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 4602460
[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 98312777
[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 3679057
1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone
CID 3622742
1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 11135472
ethyl (1R)-6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9498962
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
[2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 166352255
[2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxylate
CID 166354089
(3,4-diethoxyphenyl)-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048835
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 10185596

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone (CID 28989867) is 1-[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone is CCOc1ccc(C[C@@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)CN2CCN(C)CC2)cc1OCC.
What is the InChIKey of 1-[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is KWGYMOXATRPKCA-AREMUKBSSA-N. The full InChI is InChI=1S/C31H45N3O5/c1-6-36-27-11-10-23(19-28(27)37-7-2)18-26-25-21-30(39-9-4)29(38-8-3)20-24(25)12-13-34(26)31(35)22-33-16-14-32(5)15-17-33/h10-11,19-21,26H,6-9,12-18,22H2,1-5H3/t26-/m1/s1.
What are the key properties of 1-[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone?
1-[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 539.72 g/mol, XLogP of 4.20, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 28989867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).