1-[(1S,3R)-3-(butylamino)-6-methoxy-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one

C26H28N4O3 — CID 155138354

IUPAC1-[(1S,3R)-3-(butylamino)-6-methoxy-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1[C@@H](c2ccc(-c3nc(C)no3)cc2)c2ccc(OC)cc2C[C@@H]1NCCCC
InChIInChI=1S/C26H28N4O3/c1-5-7-14-27-23-16-20-15-21(32-4)12-13-22(20)25(30(23)24(31)6-2)18-8-10-19(11-9-18)26-28-17(3)29-33-26/h2,8-13,15,23,25,27H,5,7,14,16H2,1,3-4H3/t23-,25+/m1/s1
InChIKeyVTFMJUODECVQEI-NOZRDPDXSA-N
MW444.54 g/mol
LogP3.88
Rot. Bonds7

About 1-[(1S,3R)-3-(butylamino)-6-methoxy-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one

1-[(1S,3R)-3-(butylamino)-6-methoxy-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one (PubChem CID 155138354) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[(1S,3R)-3-(butylamino)-6-methoxy-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[(1S,3R)-3-(butylamino)-6-methoxy-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
PubChem CID155138354
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name1-[(1S,3R)-3-(butylamino)-6-methoxy-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1[C@@H](c2ccc(-c3nc(C)no3)cc2)c2ccc(OC)cc2C[C@@H]1NCCCC
InChIInChI=1S/C26H28N4O3/c1-5-7-14-27-23-16-20-15-21(32-4)12-13-22(20)25(30(23)24(31)6-2)18-8-10-19(11-9-18)26-28-17(3)29-33-26/h2,8-13,15,23,25,27H,5,7,14,16H2,1,3-4H3/t23-,25+/m1/s1
InChIKeyVTFMJUODECVQEI-NOZRDPDXSA-N
XLogP3.88
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide
CID 139446971
N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 162451351
N-[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]cyclobutanecarboxamide
CID 155125213
1-[(1S,3S)-3-butyl-1-[4-(cyclobutylamino)-3-isocyanophenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
CID 171053915
1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one
CID 155617973
1-[(1S,3S)-3-butyl-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
CID 171054000
N-(1-adamantyl)-N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 155125251
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 46437989
4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide
CID 175209570
(7-methoxynaphthalen-2-yl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 134047035
N-butyl-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 3244327
[3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone;ethane
CID 170731926

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-(butylamino)-6-methoxy-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one?
The IUPAC name of 1-[(1S,3R)-3-(butylamino)-6-methoxy-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one (CID 155138354) is 1-[(1S,3R)-3-(butylamino)-6-methoxy-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[(1S,3R)-3-(butylamino)-6-methoxy-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[(1S,3R)-3-(butylamino)-6-methoxy-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one is C#CC(=O)N1[C@@H](c2ccc(-c3nc(C)no3)cc2)c2ccc(OC)cc2C[C@@H]1NCCCC.
What is the InChIKey of 1-[(1S,3R)-3-(butylamino)-6-methoxy-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one?
The InChIKey is VTFMJUODECVQEI-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-5-7-14-27-23-16-20-15-21(32-4)12-13-22(20)25(30(23)24(31)6-2)18-8-10-19(11-9-18)26-28-17(3)29-33-26/h2,8-13,15,23,25,27H,5,7,14,16H2,1,3-4H3/t23-,25+/m1/s1.
What are the key properties of 1-[(1S,3R)-3-(butylamino)-6-methoxy-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one?
1-[(1S,3R)-3-(butylamino)-6-methoxy-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one has a molecular weight of 444.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-(butylamino)-6-methoxy-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 155138354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).