1-[4-(1,2,4a,8a-tetrahydroisoquinolin-4-yl)cyclohexa-1,3-dien-1-yl]ethanone

C17H19NO — CID 121466906

IUPAC1-[4-(1,2,4a,8a-tetrahydroisoquinolin-4-yl)cyclohexa-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=CC=C(C2=CNCC3C=CC=CC23)CC1
InChIInChI=1S/C17H19NO/c1-12(19)13-6-8-14(9-7-13)17-11-18-10-15-4-2-3-5-16(15)17/h2-6,8,11,15-16,18H,7,9-10H2,1H3
InChIKeyGAEHBOPTEYPQDZ-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.07
Rot. Bonds2

About 1-[4-(1,2,4a,8a-tetrahydroisoquinolin-4-yl)cyclohexa-1,3-dien-1-yl]ethanone

1-[4-(1,2,4a,8a-tetrahydroisoquinolin-4-yl)cyclohexa-1,3-dien-1-yl]ethanone (PubChem CID 121466906) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-[4-(1,2,4a,8a-tetrahydroisoquinolin-4-yl)cyclohexa-1,3-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1,2,4a,8a-tetrahydroisoquinolin-4-yl)cyclohexa-1,3-dien-1-yl]ethanone
PubChem CID121466906
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Name1-[4-(1,2,4a,8a-tetrahydroisoquinolin-4-yl)cyclohexa-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=CC=C(C2=CNCC3C=CC=CC23)CC1
InChIInChI=1S/C17H19NO/c1-12(19)13-6-8-14(9-7-13)17-11-18-10-15-4-2-3-5-16(15)17/h2-6,8,11,15-16,18H,7,9-10H2,1H3
InChIKeyGAEHBOPTEYPQDZ-UHFFFAOYSA-N
XLogP3.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2,4a,8a-tetrahydroisoquinolin-4-yl)cyclohexa-1,3-dien-1-yl]ethanone?
The IUPAC name of 1-[4-(1,2,4a,8a-tetrahydroisoquinolin-4-yl)cyclohexa-1,3-dien-1-yl]ethanone (CID 121466906) is 1-[4-(1,2,4a,8a-tetrahydroisoquinolin-4-yl)cyclohexa-1,3-dien-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1,2,4a,8a-tetrahydroisoquinolin-4-yl)cyclohexa-1,3-dien-1-yl]ethanone?
The canonical SMILES for 1-[4-(1,2,4a,8a-tetrahydroisoquinolin-4-yl)cyclohexa-1,3-dien-1-yl]ethanone is CC(=O)C1=CC=C(C2=CNCC3C=CC=CC23)CC1.
What is the InChIKey of 1-[4-(1,2,4a,8a-tetrahydroisoquinolin-4-yl)cyclohexa-1,3-dien-1-yl]ethanone?
The InChIKey is GAEHBOPTEYPQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-12(19)13-6-8-14(9-7-13)17-11-18-10-15-4-2-3-5-16(15)17/h2-6,8,11,15-16,18H,7,9-10H2,1H3.
What are the key properties of 1-[4-(1,2,4a,8a-tetrahydroisoquinolin-4-yl)cyclohexa-1,3-dien-1-yl]ethanone?
1-[4-(1,2,4a,8a-tetrahydroisoquinolin-4-yl)cyclohexa-1,3-dien-1-yl]ethanone has a molecular weight of 253.34 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2,4a,8a-tetrahydroisoquinolin-4-yl)cyclohexa-1,3-dien-1-yl]ethanone is sourced from PubChem (CID 121466906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).