N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-6-methyl-1,2-dihydropyridine-2-carboxamide

C20H27N3O2 — CID 118934805

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-6-methyl-1,2-dihydropyridine-2-carboxamide
SMILESCC1=CC=CC(C(=O)NCCC(O)CN2CCc3ccccc3C2)N1
InChIInChI=1S/C20H27N3O2/c1-15-5-4-8-19(22-15)20(25)21-11-9-18(24)14-23-12-10-16-6-2-3-7-17(16)13-23/h2-8,18-19,22,24H,9-14H2,1H3,(H,21,25)
InChIKeyLLFMWCKHGSDLID-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.34
Rot. Bonds6

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-6-methyl-1,2-dihydropyridine-2-carboxamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-6-methyl-1,2-dihydropyridine-2-carboxamide (PubChem CID 118934805) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-6-methyl-1,2-dihydropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-6-methyl-1,2-dihydropyridine-2-carboxamide
PubChem CID118934805
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-6-methyl-1,2-dihydropyridine-2-carboxamide
SMILESCC1=CC=CC(C(=O)NCCC(O)CN2CCc3ccccc3C2)N1
InChIInChI=1S/C20H27N3O2/c1-15-5-4-8-19(22-15)20(25)21-11-9-18(24)14-23-12-10-16-6-2-3-7-17(16)13-23/h2-8,18-19,22,24H,9-14H2,1H3,(H,21,25)
InChIKeyLLFMWCKHGSDLID-UHFFFAOYSA-N
XLogP1.34
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-3-carboxamide
CID 131971608
4-(difluoromethoxy)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]benzamide
CID 131975152
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 131971604
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
CID 118934801
2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
CID 118934914
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydroindole-1-carboxamide
CID 142428204
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methylbutyl)cyclohexane-1-carboxamide
CID 109149020
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide
CID 109478463
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide
CID 123451989
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-2-carboxamide
CID 119850094

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-6-methyl-1,2-dihydropyridine-2-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-6-methyl-1,2-dihydropyridine-2-carboxamide (CID 118934805) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-6-methyl-1,2-dihydropyridine-2-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-6-methyl-1,2-dihydropyridine-2-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-6-methyl-1,2-dihydropyridine-2-carboxamide is CC1=CC=CC(C(=O)NCCC(O)CN2CCc3ccccc3C2)N1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-6-methyl-1,2-dihydropyridine-2-carboxamide?
The InChIKey is LLFMWCKHGSDLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15-5-4-8-19(22-15)20(25)21-11-9-18(24)14-23-12-10-16-6-2-3-7-17(16)13-23/h2-8,18-19,22,24H,9-14H2,1H3,(H,21,25).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-6-methyl-1,2-dihydropyridine-2-carboxamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-6-methyl-1,2-dihydropyridine-2-carboxamide has a molecular weight of 341.46 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-6-methyl-1,2-dihydropyridine-2-carboxamide is sourced from PubChem (CID 118934805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).