3-(1-methylimidazol-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one

C16H19N3O — CID 114533369

IUPAC3-(1-methylimidazol-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one
SMILESCn1ccnc1CCC(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C16H19N3O/c1-19-9-8-18-16(19)5-4-15(20)13-3-2-12-6-7-17-11-14(12)10-13/h2-3,8-10,17H,4-7,11H2,1H3
InChIKeyNBLSJGDLYHMRBR-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.88
Rot. Bonds4

About 3-(1-methylimidazol-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one

3-(1-methylimidazol-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one (PubChem CID 114533369) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one.

Molecular Properties

Compound Name3-(1-methylimidazol-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one
PubChem CID114533369
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name3-(1-methylimidazol-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one
SMILESCn1ccnc1CCC(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C16H19N3O/c1-19-9-8-18-16(19)5-4-15(20)13-3-2-12-6-7-17-11-14(12)10-13/h2-3,8-10,17H,4-7,11H2,1H3
InChIKeyNBLSJGDLYHMRBR-UHFFFAOYSA-N
XLogP1.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-propylimidazol-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609325
1-(4-aminophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533179
4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one
CID 114478071
2-(1-methylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609303
2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 114528797
2-(3,5-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609213
2-(3-methoxyphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609283
1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-3-yn-1-one
CID 116609250
3-(1-methylimidazol-2-yl)-1-(2,4,6-trimethylphenyl)propan-1-one
CID 115811872
1-(4,5-dimethylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811807
2-(2,6-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609302
N-[2-(1-methylpyrazol-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 106105105

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one?
The IUPAC name of 3-(1-methylimidazol-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one (CID 114533369) is 3-(1-methylimidazol-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one.
What is the SMILES notation for 3-(1-methylimidazol-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one?
The canonical SMILES for 3-(1-methylimidazol-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one is Cn1ccnc1CCC(=O)c1ccc2c(c1)CNCC2.
What is the InChIKey of 3-(1-methylimidazol-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one?
The InChIKey is NBLSJGDLYHMRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-19-9-8-18-16(19)5-4-15(20)13-3-2-12-6-7-17-11-14(12)10-13/h2-3,8-10,17H,4-7,11H2,1H3.
What are the key properties of 3-(1-methylimidazol-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one?
3-(1-methylimidazol-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one has a molecular weight of 269.35 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one is sourced from PubChem (CID 114533369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).