6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C21H19N3O3S — CID 161005705

IUPAC6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCS(=O)(=O)c1cccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c1
InChIInChI=1S/C21H19N3O3S/c1-28(26,27)17-4-2-3-13(10-17)16-11-19(20(22)24-12-16)14-5-6-18-15(9-14)7-8-23-21(18)25/h2-6,9-12H,7-8H2,1H3,(H2,22,24)(H,23,25)
InChIKeyBTSAXFUQBGWXEB-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.69
Rot. Bonds3

About 6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 161005705) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID161005705
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCS(=O)(=O)c1cccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c1
InChIInChI=1S/C21H19N3O3S/c1-28(26,27)17-4-2-3-13(10-17)16-11-19(20(22)24-12-16)14-5-6-18-15(9-14)7-8-23-21(18)25/h2-6,9-12H,7-8H2,1H3,(H2,22,24)(H,23,25)
InChIKeyBTSAXFUQBGWXEB-UHFFFAOYSA-N
XLogP2.69
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 161005705) is 6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is CS(=O)(=O)c1cccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c1.
What is the InChIKey of 6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is BTSAXFUQBGWXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-28(26,27)17-4-2-3-13(10-17)16-11-19(20(22)24-12-16)14-5-6-18-15(9-14)7-8-23-21(18)25/h2-6,9-12H,7-8H2,1H3,(H2,22,24)(H,23,25).
What are the key properties of 6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 393.47 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 161005705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).