3-[(E)-2-amino-1-cyclohepta-1,3,6-trien-1-ylethenyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C34H42N4O3 — CID 143540017

IUPAC3-[(E)-2-amino-1-cyclohepta-1,3,6-trien-1-ylethenyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN(CCCNC(=O)C1c2ccccc2C(=O)N(CCOC)C1/C(=C/N)C1=CC=CCC=C1)c1cccc(C)c1
InChIInChI=1S/C34H42N4O3/c1-4-37(27-16-11-13-25(2)23-27)20-12-19-36-33(39)31-28-17-9-10-18-29(28)34(40)38(21-22-41-3)32(31)30(24-35)26-14-7-5-6-8-15-26/h5,7-11,13-18,23-24,31-32H,4,6,12,19-22,35H2,1-3H3,(H,36,39)/b30-24+
InChIKeyIULFFTVHNGGHQX-BGABXYSRSA-N
MW554.74 g/mol
LogP4.87
Rot. Bonds12

About 3-[(E)-2-amino-1-cyclohepta-1,3,6-trien-1-ylethenyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

3-[(E)-2-amino-1-cyclohepta-1,3,6-trien-1-ylethenyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 143540017) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is 3-[(E)-2-amino-1-cyclohepta-1,3,6-trien-1-ylethenyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[(E)-2-amino-1-cyclohepta-1,3,6-trien-1-ylethenyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID143540017
Molecular FormulaC34H42N4O3
Molecular Weight554.74 g/mol
Exact Mass554.33
IUPAC Name3-[(E)-2-amino-1-cyclohepta-1,3,6-trien-1-ylethenyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN(CCCNC(=O)C1c2ccccc2C(=O)N(CCOC)C1/C(=C/N)C1=CC=CCC=C1)c1cccc(C)c1
InChIInChI=1S/C34H42N4O3/c1-4-37(27-16-11-13-25(2)23-27)20-12-19-36-33(39)31-28-17-9-10-18-29(28)34(40)38(21-22-41-3)32(31)30(24-35)26-14-7-5-6-8-15-26/h5,7-11,13-18,23-24,31-32H,4,6,12,19-22,35H2,1-3H3,(H,36,39)/b30-24+
InChIKeyIULFFTVHNGGHQX-BGABXYSRSA-N
XLogP4.87
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.74
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(E)-2-amino-1-cyclohepta-1,3,6-trien-1-ylethenyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-amino-1-cyclohepta-1,3,6-trien-1-ylethenyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 3-[(E)-2-amino-1-cyclohepta-1,3,6-trien-1-ylethenyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 143540017) is 3-[(E)-2-amino-1-cyclohepta-1,3,6-trien-1-ylethenyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 3-[(E)-2-amino-1-cyclohepta-1,3,6-trien-1-ylethenyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 3-[(E)-2-amino-1-cyclohepta-1,3,6-trien-1-ylethenyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCN(CCCNC(=O)C1c2ccccc2C(=O)N(CCOC)C1/C(=C/N)C1=CC=CCC=C1)c1cccc(C)c1.
What is the InChIKey of 3-[(E)-2-amino-1-cyclohepta-1,3,6-trien-1-ylethenyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is IULFFTVHNGGHQX-BGABXYSRSA-N. The full InChI is InChI=1S/C34H42N4O3/c1-4-37(27-16-11-13-25(2)23-27)20-12-19-36-33(39)31-28-17-9-10-18-29(28)34(40)38(21-22-41-3)32(31)30(24-35)26-14-7-5-6-8-15-26/h5,7-11,13-18,23-24,31-32H,4,6,12,19-22,35H2,1-3H3,(H,36,39)/b30-24+.
What are the key properties of 3-[(E)-2-amino-1-cyclohepta-1,3,6-trien-1-ylethenyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
3-[(E)-2-amino-1-cyclohepta-1,3,6-trien-1-ylethenyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 554.74 g/mol, XLogP of 4.87, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-amino-1-cyclohepta-1,3,6-trien-1-ylethenyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 143540017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).