1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one

C14H19NO — CID 116612471

IUPAC1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one
SMILESCCCCC(=O)c1cccc2c1CCNC2
InChIInChI=1S/C14H19NO/c1-2-3-7-14(16)13-6-4-5-11-10-15-9-8-12(11)13/h4-6,15H,2-3,7-10H2,1H3
InChIKeySAVUFIXCHRGPKH-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.71
Rot. Bonds4

About 1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one

1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one (PubChem CID 116612471) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one
PubChem CID116612471
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one
SMILESCCCCC(=O)c1cccc2c1CCNC2
InChIInChI=1S/C14H19NO/c1-2-3-7-14(16)13-6-4-5-11-10-15-9-8-12(11)13/h4-6,15H,2-3,7-10H2,1H3
InChIKeySAVUFIXCHRGPKH-UHFFFAOYSA-N
XLogP2.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)butan-1-one
CID 116612476
2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612571
octan-2-yl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate
CID 104559199
2-(4-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612555
2-[ethyl(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)amino]acetic acid
CID 104558460
N-(cyclopropylmethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558092
(4-methylcyclohexyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 116612615
2-(1-methylpyrazol-4-yl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612581
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612545
N-(cyclopropylmethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558608
N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 113426614
N-methoxy-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558389

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one?
The IUPAC name of 1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one (CID 116612471) is 1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one.
What is the SMILES notation for 1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one?
The canonical SMILES for 1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one is CCCCC(=O)c1cccc2c1CCNC2.
What is the InChIKey of 1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one?
The InChIKey is SAVUFIXCHRGPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-2-3-7-14(16)13-6-4-5-11-10-15-9-8-12(11)13/h4-6,15H,2-3,7-10H2,1H3.
What are the key properties of 1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one?
1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one has a molecular weight of 217.31 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one is sourced from PubChem (CID 116612471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).