4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one

C15H19NO — CID 114478071

IUPAC4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one
SMILESC=C(C)CCC(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C15H19NO/c1-11(2)3-6-15(17)13-5-4-12-7-8-16-10-14(12)9-13/h4-5,9,16H,1,3,6-8,10H2,2H3
InChIKeyBPFZGKHPKLHEJK-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.87
Rot. Bonds4

About 4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one

4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one (PubChem CID 114478071) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one.

Molecular Properties

Compound Name4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one
PubChem CID114478071
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one
SMILESC=C(C)CCC(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C15H19NO/c1-11(2)3-6-15(17)13-5-4-12-7-8-16-10-14(12)9-13/h4-5,9,16H,1,3,6-8,10H2,2H3
InChIKeyBPFZGKHPKLHEJK-UHFFFAOYSA-N
XLogP2.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609213
1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylpent-4-en-1-one
CID 115802815
1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-3-yn-1-one
CID 116609250
2-(2,6-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609302
2-(5-ethylthiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609415
3-(1-methylimidazol-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one
CID 114533369
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride
CID 121334078
2-(3-methoxyphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609283
(3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 116609315
2-(1-methylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609303
2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609313

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one?
The IUPAC name of 4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one (CID 114478071) is 4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one.
What is the SMILES notation for 4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one?
The canonical SMILES for 4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one is C=C(C)CCC(=O)c1ccc2c(c1)CNCC2.
What is the InChIKey of 4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one?
The InChIKey is BPFZGKHPKLHEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-11(2)3-6-15(17)13-5-4-12-7-8-16-10-14(12)9-13/h4-5,9,16H,1,3,6-8,10H2,2H3.
What are the key properties of 4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one?
4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one has a molecular weight of 229.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one is sourced from PubChem (CID 114478071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).