(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enoic acid

C24H26N2O3 — CID 22175491

IUPAC(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enoic acid
SMILESCc1ccc(-c2c(CN)n(CC(C)C)c(=O)c3ccc(/C=C/C(=O)O)cc23)cc1
InChIInChI=1S/C24H26N2O3/c1-15(2)14-26-21(13-25)23(18-8-4-16(3)5-9-18)20-12-17(7-11-22(27)28)6-10-19(20)24(26)29/h4-12,15H,13-14,25H2,1-3H3,(H,27,28)/b11-7+
InChIKeyMJNMMZOEZZOIDK-YRNVUSSQSA-N
MW390.48 g/mol
LogP4.19
Rot. Bonds6

About (E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enoic acid

(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enoic acid (PubChem CID 22175491) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is (E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enoic acid
PubChem CID22175491
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enoic acid
SMILESCc1ccc(-c2c(CN)n(CC(C)C)c(=O)c3ccc(/C=C/C(=O)O)cc23)cc1
InChIInChI=1S/C24H26N2O3/c1-15(2)14-26-21(13-25)23(18-8-4-16(3)5-9-18)20-12-17(7-11-22(27)28)6-10-19(20)24(26)29/h4-12,15H,13-14,25H2,1-3H3,(H,27,28)/b11-7+
InChIKeyMJNMMZOEZZOIDK-YRNVUSSQSA-N
XLogP4.19
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide
CID 22175730
3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]prop-2-enamide;hydrochloride
CID 69363560
3-[3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide;hydrochloride
CID 69366827
2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide;hydrochloride
CID 22175932
3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride
CID 22176334
3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride
CID 22176017
3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxamide;hydrochloride
CID 22175519
3-(aminomethyl)-6-(1H-imidazol-2-yl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
CID 141056478
3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbonitrile;hydrochloride
CID 22175246
benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate
CID 22175369
methyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-1H-imidazole-5-carboxylate
CID 22175888
[6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
CID 69363548

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enoic acid (CID 22175491) is (E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enoic acid is Cc1ccc(-c2c(CN)n(CC(C)C)c(=O)c3ccc(/C=C/C(=O)O)cc23)cc1.
What is the InChIKey of (E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enoic acid?
The InChIKey is MJNMMZOEZZOIDK-YRNVUSSQSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-15(2)14-26-21(13-25)23(18-8-4-16(3)5-9-18)20-12-17(7-11-22(27)28)6-10-19(20)24(26)29/h4-12,15H,13-14,25H2,1-3H3,(H,27,28)/b11-7+.
What are the key properties of (E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enoic acid?
(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enoic acid has a molecular weight of 390.48 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enoic acid is sourced from PubChem (CID 22175491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).