N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide

C22H27N3O3 — CID 146707166

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2COC2)c1
InChIInChI=1S/C22H27N3O3/c26-21(13-25-6-5-18-3-1-2-4-19(18)12-25)11-24-22(27)20-8-16(9-23-10-20)7-17-14-28-15-17/h1-4,8-10,17,21,26H,5-7,11-15H2,(H,24,27)/t21-/m0/s1
InChIKeyQYSOAIJWGAKIJG-NRFANRHFSA-N
MW381.48 g/mol
LogP1.42
Rot. Bonds7

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

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide (PubChem CID 146707166) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide
PubChem CID146707166
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2COC2)c1
InChIInChI=1S/C22H27N3O3/c26-21(13-25-6-5-18-3-1-2-4-19(18)12-25)11-24-22(27)20-8-16(9-23-10-20)7-17-14-28-15-17/h1-4,8-10,17,21,26H,5-7,11-15H2,(H,24,27)/t21-/m0/s1
InChIKeyQYSOAIJWGAKIJG-NRFANRHFSA-N
XLogP1.42
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylmethyl)pyrazine-2-carboxamide
CID 147565183
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide
CID 147846071
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide
CID 149349324
N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
CID 121339769
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114766
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 157346985
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide
CID 149236875
5-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-3-carboxamide
CID 158398889
3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 148532900
N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide
CID 159780880
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide
CID 123895356

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide (CID 146707166) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2COC2)c1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide?
The InChIKey is QYSOAIJWGAKIJG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-21(13-25-6-5-18-3-1-2-4-19(18)12-25)11-24-22(27)20-8-16(9-23-10-20)7-17-14-28-15-17/h1-4,8-10,17,21,26H,5-7,11-15H2,(H,24,27)/t21-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 146707166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).