2-[2-(dimethylamino)ethylsulfonyl]-N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-3,4-dihydro-1H-isoquinolin-5-amine

C25H29FN4O2S — CID 58318140

IUPAC2-[2-(dimethylamino)ethylsulfonyl]-N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccc(Nc2cccc3c2CCN(S(=O)(=O)CCN(C)C)C3)cc1-c1ncccc1F
InChIInChI=1S/C25H29FN4O2S/c1-18-9-10-20(16-22(18)25-23(26)7-5-12-27-25)28-24-8-4-6-19-17-30(13-11-21(19)24)33(31,32)15-14-29(2)3/h4-10,12,16,28H,11,13-15,17H2,1-3H3
InChIKeyLFOBUDOXNVPHPK-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.19
Rot. Bonds7

About 2-[2-(dimethylamino)ethylsulfonyl]-N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-3,4-dihydro-1H-isoquinolin-5-amine

2-[2-(dimethylamino)ethylsulfonyl]-N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 58318140) has the molecular formula C25H29FN4O2S and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylsulfonyl]-N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylsulfonyl]-N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID58318140
Molecular FormulaC25H29FN4O2S
Molecular Weight468.60 g/mol
Exact Mass468.20
IUPAC Name2-[2-(dimethylamino)ethylsulfonyl]-N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccc(Nc2cccc3c2CCN(S(=O)(=O)CCN(C)C)C3)cc1-c1ncccc1F
InChIInChI=1S/C25H29FN4O2S/c1-18-9-10-20(16-22(18)25-23(26)7-5-12-27-25)28-24-8-4-6-19-17-30(13-11-21(19)24)33(31,32)15-14-29(2)3/h4-10,12,16,28H,11,13-15,17H2,1-3H3
InChIKeyLFOBUDOXNVPHPK-UHFFFAOYSA-N
XLogP4.19
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylsulfonyl]-N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-[2-(dimethylamino)ethylsulfonyl]-N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-3,4-dihydro-1H-isoquinolin-5-amine (CID 58318140) is 2-[2-(dimethylamino)ethylsulfonyl]-N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-[2-(dimethylamino)ethylsulfonyl]-N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-[2-(dimethylamino)ethylsulfonyl]-N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-3,4-dihydro-1H-isoquinolin-5-amine is Cc1ccc(Nc2cccc3c2CCN(S(=O)(=O)CCN(C)C)C3)cc1-c1ncccc1F.
What is the InChIKey of 2-[2-(dimethylamino)ethylsulfonyl]-N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is LFOBUDOXNVPHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2S/c1-18-9-10-20(16-22(18)25-23(26)7-5-12-27-25)28-24-8-4-6-19-17-30(13-11-21(19)24)33(31,32)15-14-29(2)3/h4-10,12,16,28H,11,13-15,17H2,1-3H3.
What are the key properties of 2-[2-(dimethylamino)ethylsulfonyl]-N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-3,4-dihydro-1H-isoquinolin-5-amine?
2-[2-(dimethylamino)ethylsulfonyl]-N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 468.60 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylsulfonyl]-N-[3-(3-fluoro-2-pyridinyl)-4-methylphenyl]-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 58318140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).