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

C25H29FN4O2S — CID 58317934

IUPACN-[3-[(dimethylamino)methyl]-5-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1c(CN(C)C)cc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ccc(F)cn1
InChIInChI=1S/C25H29FN4O2S/c1-17-19(15-29(2)3)12-21(13-23(17)24-9-8-20(26)14-27-24)28-25-7-5-6-18-16-30(33(4,31)32)11-10-22(18)25/h5-9,12-14,28H,10-11,15-16H2,1-4H3
InChIKeyKJJSSXHVYJCOIJ-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.32
Rot. Bonds6

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

N-[3-[(dimethylamino)methyl]-5-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 58317934) has the molecular formula C25H29FN4O2S and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-5-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-5-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID58317934
Molecular FormulaC25H29FN4O2S
Molecular Weight468.60 g/mol
Exact Mass468.20
IUPAC NameN-[3-[(dimethylamino)methyl]-5-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1c(CN(C)C)cc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ccc(F)cn1
InChIInChI=1S/C25H29FN4O2S/c1-17-19(15-29(2)3)12-21(13-23(17)24-9-8-20(26)14-27-24)28-25-7-5-6-18-16-30(33(4,31)32)11-10-22(18)25/h5-9,12-14,28H,10-11,15-16H2,1-4H3
InChIKeyKJJSSXHVYJCOIJ-UHFFFAOYSA-N
XLogP4.32
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-5-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of N-[3-[(dimethylamino)methyl]-5-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (CID 58317934) is N-[3-[(dimethylamino)methyl]-5-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-5-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-5-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is Cc1c(CN(C)C)cc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ccc(F)cn1.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-5-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is KJJSSXHVYJCOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2S/c1-17-19(15-29(2)3)12-21(13-23(17)24-9-8-20(26)14-27-24)28-25-7-5-6-18-16-30(33(4,31)32)11-10-22(18)25/h5-9,12-14,28H,10-11,15-16H2,1-4H3.
What are the key properties of N-[3-[(dimethylamino)methyl]-5-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
N-[3-[(dimethylamino)methyl]-5-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 468.60 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-5-(5-fluoro-2-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 58317934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).