3-[(2R)-2-hydroxy-2-[(3S)-7-(1,3-oxazol-5-ylmethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-4-carboxamide

C21H22N4O4 — CID 167362613

IUPAC3-[(2R)-2-hydroxy-2-[(3S)-7-(1,3-oxazol-5-ylmethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-4-carboxamide
SMILESNC(=O)c1ccncc1C[C@@H](O)[C@@H]1Cc2ccc(OCc3cnco3)cc2CN1
InChIInChI=1S/C21H22N4O4/c22-21(27)18-3-4-23-8-15(18)7-20(26)19-6-13-1-2-16(5-14(13)9-25-19)28-11-17-10-24-12-29-17/h1-5,8,10,12,19-20,25-26H,6-7,9,11H2,(H2,22,27)/t19-,20+/m0/s1
InChIKeyKQLFBNZIBOSMJR-VQTJNVASSA-N
MW394.43 g/mol
LogP1.37
Rot. Bonds7

About 3-[(2R)-2-hydroxy-2-[(3S)-7-(1,3-oxazol-5-ylmethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-4-carboxamide

3-[(2R)-2-hydroxy-2-[(3S)-7-(1,3-oxazol-5-ylmethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-4-carboxamide (PubChem CID 167362613) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[(2R)-2-hydroxy-2-[(3S)-7-(1,3-oxazol-5-ylmethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-[(2R)-2-hydroxy-2-[(3S)-7-(1,3-oxazol-5-ylmethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-4-carboxamide
PubChem CID167362613
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-[(2R)-2-hydroxy-2-[(3S)-7-(1,3-oxazol-5-ylmethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-4-carboxamide
SMILESNC(=O)c1ccncc1C[C@@H](O)[C@@H]1Cc2ccc(OCc3cnco3)cc2CN1
InChIInChI=1S/C21H22N4O4/c22-21(27)18-3-4-23-8-15(18)7-20(26)19-6-13-1-2-16(5-14(13)9-25-19)28-11-17-10-24-12-29-17/h1-5,8,10,12,19-20,25-26H,6-7,9,11H2,(H2,22,27)/t19-,20+/m0/s1
InChIKeyKQLFBNZIBOSMJR-VQTJNVASSA-N
XLogP1.37
TPSA123.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(2R)-2-hydroxy-2-[(3S)-7-(1,3-oxazol-5-ylmethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-4-carboxamide with MolForge

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Related Compounds

2-[(2S)-2-hydroxy-2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]benzamide
CID 153284714
2-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide
CID 175858672
3-(2-hydroxypropyl)pyridine-4-carboxamide
CID 174772458
2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide
CID 167362625
2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide
CID 162458091
[4-(1,3-oxazol-5-ylmethoxy)phenyl]boronic acid
CID 141067980
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
N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide
CID 162458285
2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(oxan-4-ylmethylamino)pyridine-3-carboxamide;dihydrochloride
CID 118917549
2-[[(3S)-3-(piperidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetamide
CID 142261960
5-[3-(1,3-oxazol-5-ylmethoxy)phenyl]-2H-triazol-4-amine
CID 170148069
(4R)-1-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-ethoxyphenyl]-4-hydroxy-4-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one
CID 162215815

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-hydroxy-2-[(3S)-7-(1,3-oxazol-5-ylmethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-4-carboxamide?
The IUPAC name of 3-[(2R)-2-hydroxy-2-[(3S)-7-(1,3-oxazol-5-ylmethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-4-carboxamide (CID 167362613) is 3-[(2R)-2-hydroxy-2-[(3S)-7-(1,3-oxazol-5-ylmethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-[(2R)-2-hydroxy-2-[(3S)-7-(1,3-oxazol-5-ylmethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for 3-[(2R)-2-hydroxy-2-[(3S)-7-(1,3-oxazol-5-ylmethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-4-carboxamide is NC(=O)c1ccncc1C[C@@H](O)[C@@H]1Cc2ccc(OCc3cnco3)cc2CN1.
What is the InChIKey of 3-[(2R)-2-hydroxy-2-[(3S)-7-(1,3-oxazol-5-ylmethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-4-carboxamide?
The InChIKey is KQLFBNZIBOSMJR-VQTJNVASSA-N. The full InChI is InChI=1S/C21H22N4O4/c22-21(27)18-3-4-23-8-15(18)7-20(26)19-6-13-1-2-16(5-14(13)9-25-19)28-11-17-10-24-12-29-17/h1-5,8,10,12,19-20,25-26H,6-7,9,11H2,(H2,22,27)/t19-,20+/m0/s1.
What are the key properties of 3-[(2R)-2-hydroxy-2-[(3S)-7-(1,3-oxazol-5-ylmethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-4-carboxamide?
3-[(2R)-2-hydroxy-2-[(3S)-7-(1,3-oxazol-5-ylmethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-4-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-hydroxy-2-[(3S)-7-(1,3-oxazol-5-ylmethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 167362613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).