N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl(methylsulfonyl)amino]ethylamino]pyridine-4-carboxamide

C22H31N5O4S — CID 123423278

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl(methylsulfonyl)amino]ethylamino]pyridine-4-carboxamide
SMILESCN(CCNc1cc(C(=O)NCC(O)CN2CCc3ccccc3C2)ccn1)S(C)(=O)=O
InChIInChI=1S/C22H31N5O4S/c1-26(32(2,30)31)12-10-24-21-13-18(7-9-23-21)22(29)25-14-20(28)16-27-11-8-17-5-3-4-6-19(17)15-27/h3-7,9,13,20,28H,8,10-12,14-16H2,1-2H3,(H,23,24)(H,25,29)
InChIKeyIOPYKRGLKHDMCV-UHFFFAOYSA-N
MW461.59 g/mol
LogP0.53
Rot. Bonds10

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl(methylsulfonyl)amino]ethylamino]pyridine-4-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl(methylsulfonyl)amino]ethylamino]pyridine-4-carboxamide (PubChem CID 123423278) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl(methylsulfonyl)amino]ethylamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl(methylsulfonyl)amino]ethylamino]pyridine-4-carboxamide
PubChem CID123423278
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl(methylsulfonyl)amino]ethylamino]pyridine-4-carboxamide
SMILESCN(CCNc1cc(C(=O)NCC(O)CN2CCc3ccccc3C2)ccn1)S(C)(=O)=O
InChIInChI=1S/C22H31N5O4S/c1-26(32(2,30)31)12-10-24-21-13-18(7-9-23-21)22(29)25-14-20(28)16-27-11-8-17-5-3-4-6-19(17)15-27/h3-7,9,13,20,28H,8,10-12,14-16H2,1-2H3,(H,23,24)(H,25,29)
InChIKeyIOPYKRGLKHDMCV-UHFFFAOYSA-N
XLogP0.53
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl(methylsulfonyl)amino]ethylamino]pyridine-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide
CID 123265124
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyridin-3-ylmethylamino)pyridine-4-carboxamide
CID 123956111
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrazol-3-yl)amino]pyridine-4-carboxamide
CID 118553946
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 123195836
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(propan-2-ylamino)pyridine-4-carboxamide;propane
CID 145015056
2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
CID 123405582
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 138454790
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide
CID 139296989
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide
CID 149078340
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 118553840
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-sulfamoylbenzamide
CID 76900612

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl(methylsulfonyl)amino]ethylamino]pyridine-4-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl(methylsulfonyl)amino]ethylamino]pyridine-4-carboxamide (CID 123423278) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl(methylsulfonyl)amino]ethylamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl(methylsulfonyl)amino]ethylamino]pyridine-4-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl(methylsulfonyl)amino]ethylamino]pyridine-4-carboxamide is CN(CCNc1cc(C(=O)NCC(O)CN2CCc3ccccc3C2)ccn1)S(C)(=O)=O.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl(methylsulfonyl)amino]ethylamino]pyridine-4-carboxamide?
The InChIKey is IOPYKRGLKHDMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4S/c1-26(32(2,30)31)12-10-24-21-13-18(7-9-23-21)22(29)25-14-20(28)16-27-11-8-17-5-3-4-6-19(17)15-27/h3-7,9,13,20,28H,8,10-12,14-16H2,1-2H3,(H,23,24)(H,25,29).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl(methylsulfonyl)amino]ethylamino]pyridine-4-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl(methylsulfonyl)amino]ethylamino]pyridine-4-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 0.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl(methylsulfonyl)amino]ethylamino]pyridine-4-carboxamide is sourced from PubChem (CID 123423278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).