N-[(3R,6R)-4-azido-6-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide

C19H23N5O3 — CID 167111667

IUPACN-[(3R,6R)-4-azido-6-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide
SMILESC=C[C@H]1c2ccccc2CCN1C(=O)[C@H]1CC(N=[N+]=[N-])[C@@H](NC(C)=O)CO1
InChIInChI=1S/C19H23N5O3/c1-3-17-14-7-5-4-6-13(14)8-9-24(17)19(26)18-10-15(22-23-20)16(11-27-18)21-12(2)25/h3-7,15-18H,1,8-11H2,2H3,(H,21,25)/t15?,16-,17-,18+/m0/s1
InChIKeyYHFUBZRRJJOPRQ-XFYFCPPXSA-N
MW369.43 g/mol
LogP2.27
Rot. Bonds4

About N-[(3R,6R)-4-azido-6-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide

N-[(3R,6R)-4-azido-6-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide (PubChem CID 167111667) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is N-[(3R,6R)-4-azido-6-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,6R)-4-azido-6-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide
PubChem CID167111667
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC NameN-[(3R,6R)-4-azido-6-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide
SMILESC=C[C@H]1c2ccccc2CCN1C(=O)[C@H]1CC(N=[N+]=[N-])[C@@H](NC(C)=O)CO1
InChIInChI=1S/C19H23N5O3/c1-3-17-14-7-5-4-6-13(14)8-9-24(17)19(26)18-10-15(22-23-20)16(11-27-18)21-12(2)25/h3-7,15-18H,1,8-11H2,2H3,(H,21,25)/t15?,16-,17-,18+/m0/s1
InChIKeyYHFUBZRRJJOPRQ-XFYFCPPXSA-N
XLogP2.27
TPSA107.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R,6R)-4-azido-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate
CID 167111676
[(2R,4S,5S)-4-azido-5-(methylamino)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221326
tert-butyl N-[(3S,5R)-5-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolan-3-yl]carbamate
CID 167111423
[(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111240
[(2R,4S,5S)-5-amino-4-azidooxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221350
tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate
CID 163401801
N-[(3R,4S,6R)-4-amino-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide
CID 163402106
[(2S)-4-azido-5-trimethylsilyloxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 174012375
[(2R,4S,5R)-4-azido-5-ethoxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221333
[(2R,4S,5R)-4-azido-5-(oxetan-3-yloxy)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401805
[4-azido-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl] trifluoromethanesulfonate
CID 170451577
[(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid
CID 170451471

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6R)-4-azido-6-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide?
The IUPAC name of N-[(3R,6R)-4-azido-6-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide (CID 167111667) is N-[(3R,6R)-4-azido-6-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(3R,6R)-4-azido-6-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide?
The canonical SMILES for N-[(3R,6R)-4-azido-6-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide is C=C[C@H]1c2ccccc2CCN1C(=O)[C@H]1CC(N=[N+]=[N-])[C@@H](NC(C)=O)CO1.
What is the InChIKey of N-[(3R,6R)-4-azido-6-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide?
The InChIKey is YHFUBZRRJJOPRQ-XFYFCPPXSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-3-17-14-7-5-4-6-13(14)8-9-24(17)19(26)18-10-15(22-23-20)16(11-27-18)21-12(2)25/h3-7,15-18H,1,8-11H2,2H3,(H,21,25)/t15?,16-,17-,18+/m0/s1.
What are the key properties of N-[(3R,6R)-4-azido-6-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide?
N-[(3R,6R)-4-azido-6-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide has a molecular weight of 369.43 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6R)-4-azido-6-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide is sourced from PubChem (CID 167111667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).