2-amino-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)sulfonylpentan-1-one

C23H30N2O4S — CID 142184807

IUPAC2-amino-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)sulfonylpentan-1-one
SMILESCOc1ccc2c(c1)CCN(C(=O)C(N)CCCS(=O)(=O)c1ccc(C)cc1)C2C
InChIInChI=1S/C23H30N2O4S/c1-16-6-9-20(10-7-16)30(27,28)14-4-5-22(24)23(26)25-13-12-18-15-19(29-3)8-11-21(18)17(25)2/h6-11,15,17,22H,4-5,12-14,24H2,1-3H3
InChIKeyOEFAPFGGJDRALB-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.03
Rot. Bonds7

About 2-amino-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)sulfonylpentan-1-one

2-amino-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)sulfonylpentan-1-one (PubChem CID 142184807) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-amino-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)sulfonylpentan-1-one.

Molecular Properties

Compound Name2-amino-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)sulfonylpentan-1-one
PubChem CID142184807
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name2-amino-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)sulfonylpentan-1-one
SMILESCOc1ccc2c(c1)CCN(C(=O)C(N)CCCS(=O)(=O)c1ccc(C)cc1)C2C
InChIInChI=1S/C23H30N2O4S/c1-16-6-9-20(10-7-16)30(27,28)14-4-5-22(24)23(26)25-13-12-18-15-19(29-3)8-11-21(18)17(25)2/h6-11,15,17,22H,4-5,12-14,24H2,1-3H3
InChIKeyOEFAPFGGJDRALB-UHFFFAOYSA-N
XLogP3.03
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)sulfonylpentan-1-one with MolForge

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Related Compounds

1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 110314223
N-butan-2-yl-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110633711
6-methoxy-N,N,1-trimethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110314273
(3,5-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314237
8-methoxy-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 68627005
(5R)-8-methoxy-3-[4-(4-methylphenyl)butyl]-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 151514634
1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione
CID 110354349
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71585726
(4-chlorophenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314261
2-amino-3-methoxy-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride
CID 120993108
(3,4-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314239
(2-chlorophenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314259

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)sulfonylpentan-1-one?
The IUPAC name of 2-amino-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)sulfonylpentan-1-one (CID 142184807) is 2-amino-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)sulfonylpentan-1-one.
What is the SMILES notation for 2-amino-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)sulfonylpentan-1-one?
The canonical SMILES for 2-amino-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)sulfonylpentan-1-one is COc1ccc2c(c1)CCN(C(=O)C(N)CCCS(=O)(=O)c1ccc(C)cc1)C2C.
What is the InChIKey of 2-amino-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)sulfonylpentan-1-one?
The InChIKey is OEFAPFGGJDRALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-16-6-9-20(10-7-16)30(27,28)14-4-5-22(24)23(26)25-13-12-18-15-19(29-3)8-11-21(18)17(25)2/h6-11,15,17,22H,4-5,12-14,24H2,1-3H3.
What are the key properties of 2-amino-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)sulfonylpentan-1-one?
2-amino-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)sulfonylpentan-1-one has a molecular weight of 430.57 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)sulfonylpentan-1-one is sourced from PubChem (CID 142184807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).