N-[4-methyl-3-(4-methyl-2-pyridinyl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine

C23H25N3O2S — CID 58317989

IUPACN-[4-methyl-3-(4-methyl-2-pyridinyl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccnc(-c2cc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)ccc2C)c1
InChIInChI=1S/C23H25N3O2S/c1-16-9-11-24-23(13-16)21-14-19(8-7-17(21)2)25-22-6-4-5-18-15-26(29(3,27)28)12-10-20(18)22/h4-9,11,13-14,25H,10,12,15H2,1-3H3
InChIKeyOVGODKCVBQIYLF-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.43
Rot. Bonds4

About N-[4-methyl-3-(4-methyl-2-pyridinyl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine

N-[4-methyl-3-(4-methyl-2-pyridinyl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 58317989) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[4-methyl-3-(4-methyl-2-pyridinyl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound NameN-[4-methyl-3-(4-methyl-2-pyridinyl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID58317989
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC NameN-[4-methyl-3-(4-methyl-2-pyridinyl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccnc(-c2cc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)ccc2C)c1
InChIInChI=1S/C23H25N3O2S/c1-16-9-11-24-23(13-16)21-14-19(8-7-17(21)2)25-22-6-4-5-18-15-26(29(3,27)28)12-10-20(18)22/h4-9,11,13-14,25H,10,12,15H2,1-3H3
InChIKeyOVGODKCVBQIYLF-UHFFFAOYSA-N
XLogP4.43
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(4-methyl-2-pyridinyl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of N-[4-methyl-3-(4-methyl-2-pyridinyl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (CID 58317989) is N-[4-methyl-3-(4-methyl-2-pyridinyl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for N-[4-methyl-3-(4-methyl-2-pyridinyl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for N-[4-methyl-3-(4-methyl-2-pyridinyl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is Cc1ccnc(-c2cc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)ccc2C)c1.
What is the InChIKey of N-[4-methyl-3-(4-methyl-2-pyridinyl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is OVGODKCVBQIYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-16-9-11-24-23(13-16)21-14-19(8-7-17(21)2)25-22-6-4-5-18-15-26(29(3,27)28)12-10-20(18)22/h4-9,11,13-14,25H,10,12,15H2,1-3H3.
What are the key properties of N-[4-methyl-3-(4-methyl-2-pyridinyl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
N-[4-methyl-3-(4-methyl-2-pyridinyl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 407.54 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(4-methyl-2-pyridinyl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 58317989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).