(Z)-2-amino-3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybut-2-enal

C16H22N2O2 — CID 88577244

IUPAC(Z)-2-amino-3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybut-2-enal
SMILESCCc1ccc2c(c1)CN(/C(COC)=C(\N)C=O)CC2
InChIInChI=1S/C16H22N2O2/c1-3-12-4-5-13-6-7-18(9-14(13)8-12)16(11-20-2)15(17)10-19/h4-5,8,10H,3,6-7,9,11,17H2,1-2H3/b16-15-
InChIKeyHAVNGCYPOOXEQA-NXVVXOECSA-N
MW274.36 g/mol
LogP1.62
Rot. Bonds5

About (Z)-2-amino-3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybut-2-enal

(Z)-2-amino-3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybut-2-enal (PubChem CID 88577244) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (Z)-2-amino-3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybut-2-enal.

Molecular Properties

Compound Name(Z)-2-amino-3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybut-2-enal
PubChem CID88577244
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(Z)-2-amino-3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybut-2-enal
SMILESCCc1ccc2c(c1)CN(/C(COC)=C(\N)C=O)CC2
InChIInChI=1S/C16H22N2O2/c1-3-12-4-5-13-6-7-18(9-14(13)8-12)16(11-20-2)15(17)10-19/h4-5,8,10H,3,6-7,9,11,17H2,1-2H3/b16-15-
InChIKeyHAVNGCYPOOXEQA-NXVVXOECSA-N
XLogP1.62
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybut-2-enal with MolForge

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Related Compounds

2-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 110456802
1-(7-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143342026
(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 168898310
(Z)-4-amino-3-(5-ethyl-1,3-dihydroisoindol-2-yl)-2-oxopent-3-enal
CID 143272665
3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-1-en-2-amine
CID 176702451
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone
CID 60968764
5-ethyl-1,3-dihydroisoindole-2-carboxylic acid
CID 143402726
7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68876412
3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane
CID 143273134
2-cyclopropyl-7-ethyl-3,4-dihydro-1H-isoquinoline
CID 138530633
tert-butyl 7-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131866266
ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168897909

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybut-2-enal?
The IUPAC name of (Z)-2-amino-3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybut-2-enal (CID 88577244) is (Z)-2-amino-3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybut-2-enal.
What is the SMILES notation for (Z)-2-amino-3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybut-2-enal?
The canonical SMILES for (Z)-2-amino-3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybut-2-enal is CCc1ccc2c(c1)CN(/C(COC)=C(\N)C=O)CC2.
What is the InChIKey of (Z)-2-amino-3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybut-2-enal?
The InChIKey is HAVNGCYPOOXEQA-NXVVXOECSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-12-4-5-13-6-7-18(9-14(13)8-12)16(11-20-2)15(17)10-19/h4-5,8,10H,3,6-7,9,11,17H2,1-2H3/b16-15-.
What are the key properties of (Z)-2-amino-3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybut-2-enal?
(Z)-2-amino-3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybut-2-enal has a molecular weight of 274.36 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybut-2-enal is sourced from PubChem (CID 88577244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).