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

C24H27N3O2 — CID 22175730

IUPAC(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide
SMILESCc1ccc(-c2c(CN)n(CC(C)C)c(=O)c3ccc(/C=C/C(N)=O)cc23)cc1
InChIInChI=1S/C24H27N3O2/c1-15(2)14-27-21(13-25)23(18-8-4-16(3)5-9-18)20-12-17(7-11-22(26)28)6-10-19(20)24(27)29/h4-12,15H,13-14,25H2,1-3H3,(H2,26,28)/b11-7+
InChIKeyRKXMJFMDEPEHAJ-YRNVUSSQSA-N
MW389.50 g/mol
LogP3.59
Rot. Bonds6

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

(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide (PubChem CID 22175730) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is (E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide
PubChem CID22175730
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide
SMILESCc1ccc(-c2c(CN)n(CC(C)C)c(=O)c3ccc(/C=C/C(N)=O)cc23)cc1
InChIInChI=1S/C24H27N3O2/c1-15(2)14-27-21(13-25)23(18-8-4-16(3)5-9-18)20-12-17(7-11-22(26)28)6-10-19(20)24(27)29/h4-12,15H,13-14,25H2,1-3H3,(H2,26,28)/b11-7+
InChIKeyRKXMJFMDEPEHAJ-YRNVUSSQSA-N
XLogP3.59
TPSA91.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.59
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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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-enamide?
The IUPAC name of (E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide (CID 22175730) is (E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide is Cc1ccc(-c2c(CN)n(CC(C)C)c(=O)c3ccc(/C=C/C(N)=O)cc23)cc1.
What is the InChIKey of (E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide?
The InChIKey is RKXMJFMDEPEHAJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-15(2)14-27-21(13-25)23(18-8-4-16(3)5-9-18)20-12-17(7-11-22(26)28)6-10-19(20)24(27)29/h4-12,15H,13-14,25H2,1-3H3,(H2,26,28)/b11-7+.
What are the key properties of (E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide?
(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide has a molecular weight of 389.50 g/mol, XLogP of 3.59, 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-enamide is sourced from PubChem (CID 22175730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).