N-[4-methyl-3-(6-methylpyridazin-3-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine

C22H24N4O2S — CID 58317924

IUPACN-[4-methyl-3-(6-methylpyridazin-3-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccc(-c2cc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)ccc2C)nn1
InChIInChI=1S/C22H24N4O2S/c1-15-7-9-18(13-20(15)22-10-8-16(2)24-25-22)23-21-6-4-5-17-14-26(29(3,27)28)12-11-19(17)21/h4-10,13,23H,11-12,14H2,1-3H3
InChIKeyVHINRBMQSVFXSK-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.82
Rot. Bonds4

About N-[4-methyl-3-(6-methylpyridazin-3-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine

N-[4-methyl-3-(6-methylpyridazin-3-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 58317924) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[4-methyl-3-(6-methylpyridazin-3-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound NameN-[4-methyl-3-(6-methylpyridazin-3-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID58317924
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[4-methyl-3-(6-methylpyridazin-3-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccc(-c2cc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)ccc2C)nn1
InChIInChI=1S/C22H24N4O2S/c1-15-7-9-18(13-20(15)22-10-8-16(2)24-25-22)23-21-6-4-5-17-14-26(29(3,27)28)12-11-19(17)21/h4-10,13,23H,11-12,14H2,1-3H3
InChIKeyVHINRBMQSVFXSK-UHFFFAOYSA-N
XLogP3.82
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(6-methylpyridazin-3-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of N-[4-methyl-3-(6-methylpyridazin-3-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (CID 58317924) is N-[4-methyl-3-(6-methylpyridazin-3-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for N-[4-methyl-3-(6-methylpyridazin-3-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for N-[4-methyl-3-(6-methylpyridazin-3-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is Cc1ccc(-c2cc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)ccc2C)nn1.
What is the InChIKey of N-[4-methyl-3-(6-methylpyridazin-3-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is VHINRBMQSVFXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-15-7-9-18(13-20(15)22-10-8-16(2)24-25-22)23-21-6-4-5-17-14-26(29(3,27)28)12-11-19(17)21/h4-10,13,23H,11-12,14H2,1-3H3.
What are the key properties of N-[4-methyl-3-(6-methylpyridazin-3-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
N-[4-methyl-3-(6-methylpyridazin-3-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 408.53 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(6-methylpyridazin-3-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 58317924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).