3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-dihydrocyclopenta[c]isoquinolin-5-one;ethane

C21H27NO — CID 143417395

IUPAC3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-dihydrocyclopenta[c]isoquinolin-5-one;ethane
SMILESC=C/C=C\C1=C(C)Cc2c1[nH]c(=O)c1ccccc21.CC.CC
InChIInChI=1S/C17H15NO.2C2H6/c1-3-4-7-12-11(2)10-15-13-8-5-6-9-14(13)17(19)18-16(12)15;2*1-2/h3-9H,1,10H2,2H3,(H,18,19);2*1-2H3/b7-4-;;
InChIKeyDAXBXTVSRRQCQJ-XIFWRFGDSA-N
MW309.45 g/mol
LogP5.65
Rot. Bonds2

About 3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-dihydrocyclopenta[c]isoquinolin-5-one;ethane

3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-dihydrocyclopenta[c]isoquinolin-5-one;ethane (PubChem CID 143417395) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-dihydrocyclopenta[c]isoquinolin-5-one;ethane.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-dihydrocyclopenta[c]isoquinolin-5-one;ethane
PubChem CID143417395
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-dihydrocyclopenta[c]isoquinolin-5-one;ethane
SMILESC=C/C=C\C1=C(C)Cc2c1[nH]c(=O)c1ccccc21.CC.CC
InChIInChI=1S/C17H15NO.2C2H6/c1-3-4-7-12-11(2)10-15-13-8-5-6-9-14(13)17(19)18-16(12)15;2*1-2/h3-9H,1,10H2,2H3,(H,18,19);2*1-2H3/b7-4-;;
InChIKeyDAXBXTVSRRQCQJ-XIFWRFGDSA-N
XLogP5.65
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-dihydrocyclopenta[c]isoquinolin-5-one;ethane?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-dihydrocyclopenta[c]isoquinolin-5-one;ethane (CID 143417395) is 3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-dihydrocyclopenta[c]isoquinolin-5-one;ethane.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-dihydrocyclopenta[c]isoquinolin-5-one;ethane?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-dihydrocyclopenta[c]isoquinolin-5-one;ethane is C=C/C=C\C1=C(C)Cc2c1[nH]c(=O)c1ccccc21.CC.CC.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-dihydrocyclopenta[c]isoquinolin-5-one;ethane?
The InChIKey is DAXBXTVSRRQCQJ-XIFWRFGDSA-N. The full InChI is InChI=1S/C17H15NO.2C2H6/c1-3-4-7-12-11(2)10-15-13-8-5-6-9-14(13)17(19)18-16(12)15;2*1-2/h3-9H,1,10H2,2H3,(H,18,19);2*1-2H3/b7-4-;;.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-dihydrocyclopenta[c]isoquinolin-5-one;ethane?
3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-dihydrocyclopenta[c]isoquinolin-5-one;ethane has a molecular weight of 309.45 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-dihydrocyclopenta[c]isoquinolin-5-one;ethane is sourced from PubChem (CID 143417395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).