1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone

C33H41N3O5 — CID 11135472

IUPAC1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(=O)CN2CCN(c3cccc(C)c3)CC2)cc1OC
InChIInChI=1S/C33H41N3O5/c1-23-7-6-8-26(17-23)35-15-13-34(14-16-35)22-33(37)36-12-11-25-20-31(40-4)32(41-5)21-27(25)28(36)18-24-9-10-29(38-2)30(19-24)39-3/h6-10,17,19-21,28H,11-16,18,22H2,1-5H3
InChIKeyBGWASQJFXANGRR-UHFFFAOYSA-N
MW559.71 g/mol
LogP4.52
Rot. Bonds9

About 1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone

1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 11135472) has the molecular formula C33H41N3O5 and a molecular weight of 559.71 g/mol. Its IUPAC name is 1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
PubChem CID11135472
Molecular FormulaC33H41N3O5
Molecular Weight559.71 g/mol
Exact Mass559.30
IUPAC Name1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(=O)CN2CCN(c3cccc(C)c3)CC2)cc1OC
InChIInChI=1S/C33H41N3O5/c1-23-7-6-8-26(17-23)35-15-13-34(14-16-35)22-33(37)36-12-11-25-20-31(40-4)32(41-5)21-27(25)28(36)18-24-9-10-29(38-2)30(19-24)39-3/h6-10,17,19-21,28H,11-16,18,22H2,1-5H3
InChIKeyBGWASQJFXANGRR-UHFFFAOYSA-N
XLogP4.52
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
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
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791544
4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
CID 24762885
(3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41145102
[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 20787862
[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone
CID 4302060
N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 5093480
N-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20787846
[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone
CID 23798323
(1R)-N-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791551
ethyl (1R)-6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9498962

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 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) is 1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(=O)CN2CCN(c3cccc(C)c3)CC2)cc1OC.
What is the InChIKey of 1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is BGWASQJFXANGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O5/c1-23-7-6-8-26(17-23)35-15-13-34(14-16-35)22-33(37)36-12-11-25-20-31(40-4)32(41-5)21-27(25)28(36)18-24-9-10-29(38-2)30(19-24)39-3/h6-10,17,19-21,28H,11-16,18,22H2,1-5H3.
What are the key properties of 1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 559.71 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 11135472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).