(2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-prop-2-ynyloxane-2-carboxamide

C20H26N2O3 — CID 38026117

IUPAC(2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-prop-2-ynyloxane-2-carboxamide
SMILESC#CCNC(=O)[C@H]1O[C@H](CCN2CCc3ccccc3C2)CC[C@@H]1O
InChIInChI=1S/C20H26N2O3/c1-2-11-21-20(24)19-18(23)8-7-17(25-19)10-13-22-12-9-15-5-3-4-6-16(15)14-22/h1,3-6,17-19,23H,7-14H2,(H,21,24)/t17-,18-,19-/m0/s1
InChIKeyCIRTVZIEIOFIKU-FHWLQOOXSA-N
MW342.44 g/mol
LogP1.09
Rot. Bonds5

About (2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-prop-2-ynyloxane-2-carboxamide

(2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-prop-2-ynyloxane-2-carboxamide (PubChem CID 38026117) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-prop-2-ynyloxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-prop-2-ynyloxane-2-carboxamide
PubChem CID38026117
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-prop-2-ynyloxane-2-carboxamide
SMILESC#CCNC(=O)[C@H]1O[C@H](CCN2CCc3ccccc3C2)CC[C@@H]1O
InChIInChI=1S/C20H26N2O3/c1-2-11-21-20(24)19-18(23)8-7-17(25-19)10-13-22-12-9-15-5-3-4-6-16(15)14-22/h1,3-6,17-19,23H,7-14H2,(H,21,24)/t17-,18-,19-/m0/s1
InChIKeyCIRTVZIEIOFIKU-FHWLQOOXSA-N
XLogP1.09
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,6S)-N-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide
CID 163141301
(2S,3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51886615
(2R,3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51886614
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide
CID 71792776
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 71792795
2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide
CID 78946000
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclopentane-1-carboxamide
CID 119850090
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrrolidine-3-carboxamide
CID 119850140
(2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120632475
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111536531
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-prop-2-ynyloxane-2-carboxamide?
The IUPAC name of (2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-prop-2-ynyloxane-2-carboxamide (CID 38026117) is (2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-prop-2-ynyloxane-2-carboxamide.
What is the SMILES notation for (2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-prop-2-ynyloxane-2-carboxamide?
The canonical SMILES for (2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-prop-2-ynyloxane-2-carboxamide is C#CCNC(=O)[C@H]1O[C@H](CCN2CCc3ccccc3C2)CC[C@@H]1O.
What is the InChIKey of (2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-prop-2-ynyloxane-2-carboxamide?
The InChIKey is CIRTVZIEIOFIKU-FHWLQOOXSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-2-11-21-20(24)19-18(23)8-7-17(25-19)10-13-22-12-9-15-5-3-4-6-16(15)14-22/h1,3-6,17-19,23H,7-14H2,(H,21,24)/t17-,18-,19-/m0/s1.
What are the key properties of (2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-prop-2-ynyloxane-2-carboxamide?
(2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-prop-2-ynyloxane-2-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-prop-2-ynyloxane-2-carboxamide is sourced from PubChem (CID 38026117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).