methyl 4-[[(1S)-6,7-dimethoxy-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate

C31H34N2O9S — CID 92907240

IUPACmethyl 4-[[(1S)-6,7-dimethoxy-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C31H34N2O9S/c1-38-28-18-23-12-13-33(30(34)21-6-10-25(11-7-21)43(36,37)32-14-16-41-17-15-32)27(26(23)19-29(28)39-2)20-42-24-8-4-22(5-9-24)31(35)40-3/h4-11,18-19,27H,12-17,20H2,1-3H3/t27-/m1/s1
InChIKeyPABUYLCZBXKLDQ-HHHXNRCGSA-N
MW610.69 g/mol
LogP3.33
Rot. Bonds9

About methyl 4-[[(1S)-6,7-dimethoxy-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate

methyl 4-[[(1S)-6,7-dimethoxy-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (PubChem CID 92907240) has the molecular formula C31H34N2O9S and a molecular weight of 610.69 g/mol. Its IUPAC name is methyl 4-[[(1S)-6,7-dimethoxy-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1S)-6,7-dimethoxy-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
PubChem CID92907240
Molecular FormulaC31H34N2O9S
Molecular Weight610.69 g/mol
Exact Mass610.20
IUPAC Namemethyl 4-[[(1S)-6,7-dimethoxy-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C31H34N2O9S/c1-38-28-18-23-12-13-33(30(34)21-6-10-25(11-7-21)43(36,37)32-14-16-41-17-15-32)27(26(23)19-29(28)39-2)20-42-24-8-4-22(5-9-24)31(35)40-3/h4-11,18-19,27H,12-17,20H2,1-3H3/t27-/m1/s1
InChIKeyPABUYLCZBXKLDQ-HHHXNRCGSA-N
XLogP3.33
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.69
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 3446039
[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
methyl 4-[[6,7-dimethoxy-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4101430
methyl 4-[[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4252834
[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 4105989
methyl 4-[[2-(tert-butylcarbamothioyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 3630644
[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
1-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 9331575
methyl 4-[[(1R)-2-[(4-bromophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153437
methyl 4-[[2-[(3,4-dichlorophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 3488452

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1S)-6,7-dimethoxy-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[(1S)-6,7-dimethoxy-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (CID 92907240) is methyl 4-[[(1S)-6,7-dimethoxy-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[(1S)-6,7-dimethoxy-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[(1S)-6,7-dimethoxy-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is COC(=O)c1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of methyl 4-[[(1S)-6,7-dimethoxy-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The InChIKey is PABUYLCZBXKLDQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H34N2O9S/c1-38-28-18-23-12-13-33(30(34)21-6-10-25(11-7-21)43(36,37)32-14-16-41-17-15-32)27(26(23)19-29(28)39-2)20-42-24-8-4-22(5-9-24)31(35)40-3/h4-11,18-19,27H,12-17,20H2,1-3H3/t27-/m1/s1.
What are the key properties of methyl 4-[[(1S)-6,7-dimethoxy-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
methyl 4-[[(1S)-6,7-dimethoxy-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate has a molecular weight of 610.69 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1S)-6,7-dimethoxy-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is sourced from PubChem (CID 92907240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).