methyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate

C17H21NO5 — CID 146099514

IUPACmethyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CCc2cc(OC)c(OC)cc2C1C
InChIInChI=1S/C17H21NO5/c1-11-13-10-15(22-3)14(21-2)9-12(13)7-8-18(11)16(19)5-6-17(20)23-4/h5-6,9-11H,7-8H2,1-4H3/b6-5+
InChIKeyYKXMIWRAPYONIV-AATRIKPKSA-N
MW319.36 g/mol
LogP1.88
Rot. Bonds4

About methyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate

methyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate (PubChem CID 146099514) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate
PubChem CID146099514
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CCc2cc(OC)c(OC)cc2C1C
InChIInChI=1S/C17H21NO5/c1-11-13-10-15(22-3)14(21-2)9-12(13)7-8-18(11)16(19)5-6-17(20)23-4/h5-6,9-11H,7-8H2,1-4H3/b6-5+
InChIKeyYKXMIWRAPYONIV-AATRIKPKSA-N
XLogP1.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate with MolForge

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Related Compounds

(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7097303
(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 7034584
3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazine-2-carboxylic acid
CID 7189584
3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazine-2-carboxylic acid
CID 7189582
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-morpholin-4-ylmethanone
CID 4529458
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 110713100
(1R)-N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 906733
(2-bromophenyl)-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 7660284
(1S)-6,7-dimethoxy-1-methyl-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 14504439
N-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide
CID 1287775
2-[(2R)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 7679706
[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone
CID 8016137

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate (CID 146099514) is methyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)N1CCc2cc(OC)c(OC)cc2C1C.
What is the InChIKey of methyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate?
The InChIKey is YKXMIWRAPYONIV-AATRIKPKSA-N. The full InChI is InChI=1S/C17H21NO5/c1-11-13-10-15(22-3)14(21-2)9-12(13)7-8-18(11)16(19)5-6-17(20)23-4/h5-6,9-11H,7-8H2,1-4H3/b6-5+.
What are the key properties of methyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate?
methyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate has a molecular weight of 319.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate is sourced from PubChem (CID 146099514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).