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

C31H36N2O6S — CID 3520212

IUPAC[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C31H36N2O6S/c1-4-22-7-11-25(12-8-22)39-21-28-27-20-30(38-3)29(37-2)19-24(27)15-18-33(28)31(34)23-9-13-26(14-10-23)40(35,36)32-16-5-6-17-32/h7-14,19-20,28H,4-6,15-18,21H2,1-3H3
InChIKeyCKZVEHXEWLNIAV-UHFFFAOYSA-N
MW564.70 g/mol
LogP4.87
Rot. Bonds9

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

[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 3520212) has the molecular formula C31H36N2O6S and a molecular weight of 564.70 g/mol. Its IUPAC name is [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID3520212
Molecular FormulaC31H36N2O6S
Molecular Weight564.70 g/mol
Exact Mass564.23
IUPAC Name[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C31H36N2O6S/c1-4-22-7-11-25(12-8-22)39-21-28-27-20-30(38-3)29(37-2)19-24(27)15-18-33(28)31(34)23-9-13-26(14-10-23)40(35,36)32-16-5-6-17-32/h7-14,19-20,28H,4-6,15-18,21H2,1-3H3
InChIKeyCKZVEHXEWLNIAV-UHFFFAOYSA-N
XLogP4.87
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.70
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 3275213
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 3446039
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-propan-2-yloxyphenyl)methanone
CID 23990087
[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone
CID 23798323
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethylphenyl)methanone
CID 91073323
[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
CID 5057081
(3,4-diethoxyphenyl)-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048835
(2-bromophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 23882455
methyl 2-[(1S)-2-(4-ethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501797
[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 4105989
[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone
CID 41048830

Frequently Asked Questions

What is the IUPAC name of [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 3520212) is [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is CCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is CKZVEHXEWLNIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6S/c1-4-22-7-11-25(12-8-22)39-21-28-27-20-30(38-3)29(37-2)19-24(27)15-18-33(28)31(34)23-9-13-26(14-10-23)40(35,36)32-16-5-6-17-32/h7-14,19-20,28H,4-6,15-18,21H2,1-3H3.
What are the key properties of [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 564.70 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 3520212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).