N-(4-methyl-3-quinolin-2-ylphenyl)-2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-5-amine

C26H25N3OS — CID 66648091

IUPACN-(4-methyl-3-quinolin-2-ylphenyl)-2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccc(Nc2cccc3c2CCN(S(C)=O)C3)cc1-c1ccc2ccccc2n1
InChIInChI=1S/C26H25N3OS/c1-18-10-12-21(16-23(18)26-13-11-19-6-3-4-8-24(19)28-26)27-25-9-5-7-20-17-29(31(2)30)15-14-22(20)25/h3-13,16,27H,14-15,17H2,1-2H3
InChIKeyUEFZVUASMBVIRJ-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.61
Rot. Bonds4

About N-(4-methyl-3-quinolin-2-ylphenyl)-2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-5-amine

N-(4-methyl-3-quinolin-2-ylphenyl)-2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 66648091) has the molecular formula C26H25N3OS and a molecular weight of 427.57 g/mol. Its IUPAC name is N-(4-methyl-3-quinolin-2-ylphenyl)-2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound NameN-(4-methyl-3-quinolin-2-ylphenyl)-2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID66648091
Molecular FormulaC26H25N3OS
Molecular Weight427.57 g/mol
Exact Mass427.17
IUPAC NameN-(4-methyl-3-quinolin-2-ylphenyl)-2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccc(Nc2cccc3c2CCN(S(C)=O)C3)cc1-c1ccc2ccccc2n1
InChIInChI=1S/C26H25N3OS/c1-18-10-12-21(16-23(18)26-13-11-19-6-3-4-8-24(19)28-26)27-25-9-5-7-20-17-29(31(2)30)15-14-22(20)25/h3-13,16,27H,14-15,17H2,1-2H3
InChIKeyUEFZVUASMBVIRJ-UHFFFAOYSA-N
XLogP5.61
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-quinolin-2-ylphenyl)-2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of N-(4-methyl-3-quinolin-2-ylphenyl)-2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-5-amine (CID 66648091) is N-(4-methyl-3-quinolin-2-ylphenyl)-2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for N-(4-methyl-3-quinolin-2-ylphenyl)-2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for N-(4-methyl-3-quinolin-2-ylphenyl)-2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-5-amine is Cc1ccc(Nc2cccc3c2CCN(S(C)=O)C3)cc1-c1ccc2ccccc2n1.
What is the InChIKey of N-(4-methyl-3-quinolin-2-ylphenyl)-2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is UEFZVUASMBVIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3OS/c1-18-10-12-21(16-23(18)26-13-11-19-6-3-4-8-24(19)28-26)27-25-9-5-7-20-17-29(31(2)30)15-14-22(20)25/h3-13,16,27H,14-15,17H2,1-2H3.
What are the key properties of N-(4-methyl-3-quinolin-2-ylphenyl)-2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-5-amine?
N-(4-methyl-3-quinolin-2-ylphenyl)-2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 427.57 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-quinolin-2-ylphenyl)-2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 66648091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).