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

C30H35NO6 — CID 3338205

IUPAC2-(3,4-dimethoxyphenyl)-1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H35NO6/c1-6-20-7-10-23(11-8-20)37-19-25-24-18-29(36-5)28(35-4)17-22(24)13-14-31(25)30(32)16-21-9-12-26(33-2)27(15-21)34-3/h7-12,15,17-18,25H,6,13-14,16,19H2,1-5H3
InChIKeyQNVKSKXBXCMFAL-UHFFFAOYSA-N
MW505.61 g/mol
LogP5.03
Rot. Bonds10

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

2-(3,4-dimethoxyphenyl)-1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 3338205) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID3338205
Molecular FormulaC30H35NO6
Molecular Weight505.61 g/mol
Exact Mass505.25
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H35NO6/c1-6-20-7-10-23(11-8-20)37-19-25-24-18-29(36-5)28(35-4)17-22(24)13-14-31(25)30(32)16-21-9-12-26(33-2)27(15-21)34-3/h7-12,15,17-18,25H,6,13-14,16,19H2,1-5H3
InChIKeyQNVKSKXBXCMFAL-UHFFFAOYSA-N
XLogP5.03
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 3338205) is 2-(3,4-dimethoxyphenyl)-1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is QNVKSKXBXCMFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO6/c1-6-20-7-10-23(11-8-20)37-19-25-24-18-29(36-5)28(35-4)17-22(24)13-14-31(25)30(32)16-21-9-12-26(33-2)27(15-21)34-3/h7-12,15,17-18,25H,6,13-14,16,19H2,1-5H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 505.61 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 3338205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).