N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine

C23H25N3O3S — CID 58318025

IUPACN-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCOc1ccc(-c2cc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)ccc2C)cn1
InChIInChI=1S/C23H25N3O3S/c1-16-7-9-19(13-21(16)17-8-10-23(29-2)24-14-17)25-22-6-4-5-18-15-26(30(3,27)28)12-11-20(18)22/h4-10,13-14,25H,11-12,15H2,1-3H3
InChIKeyBBPFNBXANPSPGZ-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.13
Rot. Bonds5

About N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine

N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 58318025) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound NameN-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID58318025
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC NameN-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCOc1ccc(-c2cc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)ccc2C)cn1
InChIInChI=1S/C23H25N3O3S/c1-16-7-9-19(13-21(16)17-8-10-23(29-2)24-14-17)25-22-6-4-5-18-15-26(30(3,27)28)12-11-20(18)22/h4-10,13-14,25H,11-12,15H2,1-3H3
InChIKeyBBPFNBXANPSPGZ-UHFFFAOYSA-N
XLogP4.13
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (CID 58318025) is N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is COc1ccc(-c2cc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)ccc2C)cn1.
What is the InChIKey of N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is BBPFNBXANPSPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-16-7-9-19(13-21(16)17-8-10-23(29-2)24-14-17)25-22-6-4-5-18-15-26(30(3,27)28)12-11-20(18)22/h4-10,13-14,25H,11-12,15H2,1-3H3.
What are the key properties of N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 423.54 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 58318025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).