N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide

C24H33N5O4S — CID 123895356

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(Nc2cncc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C24H33N5O4S/c1-34(32,33)29-10-7-21(8-11-29)27-22-12-20(13-25-14-22)24(31)26-15-23(30)17-28-9-6-18-4-2-3-5-19(18)16-28/h2-5,12-14,21,23,27,30H,6-11,15-17H2,1H3,(H,26,31)
InChIKeyGMQOZEJKPVZXJL-UHFFFAOYSA-N
MW487.63 g/mol
LogP1.07
Rot. Bonds8

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide (PubChem CID 123895356) has the molecular formula C24H33N5O4S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide
PubChem CID123895356
Molecular FormulaC24H33N5O4S
Molecular Weight487.63 g/mol
Exact Mass487.23
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(Nc2cncc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C24H33N5O4S/c1-34(32,33)29-10-7-21(8-11-29)27-22-12-20(13-25-14-22)24(31)26-15-23(30)17-28-9-6-18-4-2-3-5-19(18)16-28/h2-5,12-14,21,23,27,30H,6-11,15-17H2,1H3,(H,26,31)
InChIKeyGMQOZEJKPVZXJL-UHFFFAOYSA-N
XLogP1.07
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
CID 121339769
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114766
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide
CID 146707166
2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide
CID 118552455
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methyloxan-4-yl)amino]benzamide
CID 123868963
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane
CID 157197440
6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide
CID 118554065
2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-4-carboxamide
CID 118553870
2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
CID 123405582
2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
CID 123291049
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide (CID 123895356) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide is CS(=O)(=O)N1CCC(Nc2cncc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide?
The InChIKey is GMQOZEJKPVZXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4S/c1-34(32,33)29-10-7-21(8-11-29)27-22-12-20(13-25-14-22)24(31)26-15-23(30)17-28-9-6-18-4-2-3-5-19(18)16-28/h2-5,12-14,21,23,27,30H,6-11,15-17H2,1H3,(H,26,31).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 1.07, 8 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]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 123895356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).