3-(3-isoquinolin-3-yl-4-methylphenyl)-6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine

C25H24N4O2S — CID 142787081

IUPAC3-(3-isoquinolin-3-yl-4-methylphenyl)-6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
SMILESCc1ccc(-c2cc3c(c(N)n2)CCN(S(C)(=O)=O)C3)cc1-c1cc2ccccc2cn1
InChIInChI=1S/C25H24N4O2S/c1-16-7-8-18(11-22(16)24-12-17-5-3-4-6-19(17)14-27-24)23-13-20-15-29(32(2,30)31)10-9-21(20)25(26)28-23/h3-8,11-14H,9-10,15H2,1-2H3,(H2,26,28)
InChIKeyCWJSXISYINAVOO-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.17
Rot. Bonds3

About 3-(3-isoquinolin-3-yl-4-methylphenyl)-6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine

3-(3-isoquinolin-3-yl-4-methylphenyl)-6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine (PubChem CID 142787081) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-(3-isoquinolin-3-yl-4-methylphenyl)-6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine.

Molecular Properties

Compound Name3-(3-isoquinolin-3-yl-4-methylphenyl)-6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
PubChem CID142787081
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name3-(3-isoquinolin-3-yl-4-methylphenyl)-6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
SMILESCc1ccc(-c2cc3c(c(N)n2)CCN(S(C)(=O)=O)C3)cc1-c1cc2ccccc2cn1
InChIInChI=1S/C25H24N4O2S/c1-16-7-8-18(11-22(16)24-12-17-5-3-4-6-19(17)14-27-24)23-13-20-15-29(32(2,30)31)10-9-21(20)25(26)28-23/h3-8,11-14H,9-10,15H2,1-2H3,(H2,26,28)
InChIKeyCWJSXISYINAVOO-UHFFFAOYSA-N
XLogP4.17
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-isoquinolin-3-yl-4-methylphenyl)-6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine?
The IUPAC name of 3-(3-isoquinolin-3-yl-4-methylphenyl)-6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine (CID 142787081) is 3-(3-isoquinolin-3-yl-4-methylphenyl)-6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine.
What is the SMILES notation for 3-(3-isoquinolin-3-yl-4-methylphenyl)-6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine?
The canonical SMILES for 3-(3-isoquinolin-3-yl-4-methylphenyl)-6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine is Cc1ccc(-c2cc3c(c(N)n2)CCN(S(C)(=O)=O)C3)cc1-c1cc2ccccc2cn1.
What is the InChIKey of 3-(3-isoquinolin-3-yl-4-methylphenyl)-6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine?
The InChIKey is CWJSXISYINAVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-16-7-8-18(11-22(16)24-12-17-5-3-4-6-19(17)14-27-24)23-13-20-15-29(32(2,30)31)10-9-21(20)25(26)28-23/h3-8,11-14H,9-10,15H2,1-2H3,(H2,26,28).
What are the key properties of 3-(3-isoquinolin-3-yl-4-methylphenyl)-6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine?
3-(3-isoquinolin-3-yl-4-methylphenyl)-6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine has a molecular weight of 444.56 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-isoquinolin-3-yl-4-methylphenyl)-6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine is sourced from PubChem (CID 142787081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).