8-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-3-ethyl-2-propan-2-ylisoquinolin-1-one

C18H23N3O — CID 144514929

IUPAC8-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-3-ethyl-2-propan-2-ylisoquinolin-1-one
SMILESCCc1cc2cccc(C(/C=C\N)=C/N)c2c(=O)n1C(C)C
InChIInChI=1S/C18H23N3O/c1-4-15-10-13-6-5-7-16(14(11-20)8-9-19)17(13)18(22)21(15)12(2)3/h5-12H,4,19-20H2,1-3H3/b9-8-,14-11+
InChIKeyJQTNPHQLSGXLRT-YDHKZIGXSA-N
MW297.40 g/mol
LogP2.92
Rot. Bonds4

About 8-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-3-ethyl-2-propan-2-ylisoquinolin-1-one

8-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-3-ethyl-2-propan-2-ylisoquinolin-1-one (PubChem CID 144514929) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 8-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-3-ethyl-2-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name8-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-3-ethyl-2-propan-2-ylisoquinolin-1-one
PubChem CID144514929
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name8-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-3-ethyl-2-propan-2-ylisoquinolin-1-one
SMILESCCc1cc2cccc(C(/C=C\N)=C/N)c2c(=O)n1C(C)C
InChIInChI=1S/C18H23N3O/c1-4-15-10-13-6-5-7-16(14(11-20)8-9-19)17(13)18(22)21(15)12(2)3/h5-12H,4,19-20H2,1-3H3/b9-8-,14-11+
InChIKeyJQTNPHQLSGXLRT-YDHKZIGXSA-N
XLogP2.92
TPSA74.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N-methyl-1-oxo-2-phenylisoquinoline-8-carboxamide
CID 144514885
2-(aminomethyl)-1-propan-2-ylindole-7-carboxylic acid
CID 117184356
ethyl 8-methyl-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate
CID 58008871
8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one
CID 144824176
3-ethyl-2-phenyl-8-(2-pyridin-2-ylethynyl)isoquinolin-1-one
CID 144824555
3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one
CID 70993727
2-(7-hydroxy-1-propan-2-ylindol-2-yl)acetic acid
CID 117197220
8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one
CID 144824598
3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one
CID 58009038
2-(2-aminosulfanylethyl)-8-chloro-3-ethylisoquinolin-1-one
CID 144823947
2-ethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058874
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one
CID 144620455

Frequently Asked Questions

What is the IUPAC name of 8-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-3-ethyl-2-propan-2-ylisoquinolin-1-one?
The IUPAC name of 8-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-3-ethyl-2-propan-2-ylisoquinolin-1-one (CID 144514929) is 8-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-3-ethyl-2-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 8-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-3-ethyl-2-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 8-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-3-ethyl-2-propan-2-ylisoquinolin-1-one is CCc1cc2cccc(C(/C=C\N)=C/N)c2c(=O)n1C(C)C.
What is the InChIKey of 8-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-3-ethyl-2-propan-2-ylisoquinolin-1-one?
The InChIKey is JQTNPHQLSGXLRT-YDHKZIGXSA-N. The full InChI is InChI=1S/C18H23N3O/c1-4-15-10-13-6-5-7-16(14(11-20)8-9-19)17(13)18(22)21(15)12(2)3/h5-12H,4,19-20H2,1-3H3/b9-8-,14-11+.
What are the key properties of 8-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-3-ethyl-2-propan-2-ylisoquinolin-1-one?
8-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-3-ethyl-2-propan-2-ylisoquinolin-1-one has a molecular weight of 297.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-3-ethyl-2-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 144514929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).