[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone

C30H34N2O8S — CID 3446039

IUPAC[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
SMILESCOc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C30H34N2O8S/c1-36-23-6-8-24(9-7-23)40-20-27-26-19-29(38-3)28(37-2)18-22(26)12-13-32(27)30(33)21-4-10-25(11-5-21)41(34,35)31-14-16-39-17-15-31/h4-11,18-19,27H,12-17,20H2,1-3H3
InChIKeyJGGIGHDFISZCCO-UHFFFAOYSA-N
MW582.68 g/mol
LogP3.55
Rot. Bonds9

About [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone

[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 3446039) has the molecular formula C30H34N2O8S and a molecular weight of 582.68 g/mol. Its IUPAC name is [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID3446039
Molecular FormulaC30H34N2O8S
Molecular Weight582.68 g/mol
Exact Mass582.20
IUPAC Name[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
SMILESCOc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C30H34N2O8S/c1-36-23-6-8-24(9-7-23)40-20-27-26-19-29(38-3)28(37-2)18-22(26)12-13-32(27)30(33)21-4-10-25(11-5-21)41(34,35)31-14-16-39-17-15-31/h4-11,18-19,27H,12-17,20H2,1-3H3
InChIKeyJGGIGHDFISZCCO-UHFFFAOYSA-N
XLogP3.55
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[[(1S)-6,7-dimethoxy-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 92907240
[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 3520212
[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 3275213
(3,4-diethoxyphenyl)-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048835
[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 4105989
[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
CID 5057081
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethylphenyl)methanone
CID 91073323
1-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 9331575
[3-(dichloromethyl)phenyl]-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 71746037
[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41048804
[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 5085394
2-[2-(4-ethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 45435265

Frequently Asked Questions

What is the IUPAC name of [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone (CID 3446039) is [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone is COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is JGGIGHDFISZCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O8S/c1-36-23-6-8-24(9-7-23)40-20-27-26-19-29(38-3)28(37-2)18-22(26)12-13-32(27)30(33)21-4-10-25(11-5-21)41(34,35)31-14-16-39-17-15-31/h4-11,18-19,27H,12-17,20H2,1-3H3.
What are the key properties of [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 582.68 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 3446039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).