N-[3-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide

C21H22N2O4 — CID 166412248

IUPACN-[3-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCc3cc(O)c(OC)cc3C2C)c1
InChIInChI=1S/C21H22N2O4/c1-4-20(25)22-16-7-5-6-15(10-16)21(26)23-9-8-14-11-18(24)19(27-3)12-17(14)13(23)2/h4-7,10-13,24H,1,8-9H2,2-3H3,(H,22,25)
InChIKeyHDCHDZCYFJPDHV-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.28
Rot. Bonds4

About N-[3-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide

N-[3-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide (PubChem CID 166412248) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[3-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide
PubChem CID166412248
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-[3-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCc3cc(O)c(OC)cc3C2C)c1
InChIInChI=1S/C21H22N2O4/c1-4-20(25)22-16-7-5-6-15(10-16)21(26)23-9-8-14-11-18(24)19(27-3)12-17(14)13(23)2/h4-7,10-13,24H,1,8-9H2,2-3H3,(H,22,25)
InChIKeyHDCHDZCYFJPDHV-UHFFFAOYSA-N
XLogP3.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

furan-2-yl-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 2898369
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 110713100
[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 166336141
N-[4-hydroxy-3-(1-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)phenyl]prop-2-enamide
CID 166412636
(3,4-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314239
(2-bromophenyl)-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 7660284
[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 7646919
N-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide
CID 166410722
N-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide
CID 1287775
[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone
CID 8016137
methyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate
CID 166420450
(1S,2E,5R)-2-[1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
CID 906072

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide (CID 166412248) is N-[3-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(=O)N2CCc3cc(O)c(OC)cc3C2C)c1.
What is the InChIKey of N-[3-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide?
The InChIKey is HDCHDZCYFJPDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-4-20(25)22-16-7-5-6-15(10-16)21(26)23-9-8-14-11-18(24)19(27-3)12-17(14)13(23)2/h4-7,10-13,24H,1,8-9H2,2-3H3,(H,22,25).
What are the key properties of N-[3-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide?
N-[3-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide has a molecular weight of 366.42 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 166412248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).