3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one

C32H36N4O3 — CID 143540168

IUPAC3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccccc3)CC2)C1/C(=C/N)C1=CC=CC=CC1
InChIInChI=1S/C32H36N4O3/c1-39-22-21-36-30(28(23-33)24-11-5-2-3-6-12-24)29(26-15-9-10-16-27(26)31(36)37)32(38)35-19-17-34(18-20-35)25-13-7-4-8-14-25/h2-11,13-16,23,29-30H,12,17-22,33H2,1H3/b28-23+
InChIKeyFMAUPFFULYUYML-WEMUOSSPSA-N
MW524.67 g/mol
LogP3.87
Rot. Bonds7

About 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one

3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 143540168) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
PubChem CID143540168
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC Name3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccccc3)CC2)C1/C(=C/N)C1=CC=CC=CC1
InChIInChI=1S/C32H36N4O3/c1-39-22-21-36-30(28(23-33)24-11-5-2-3-6-12-24)29(26-15-9-10-16-27(26)31(36)37)32(38)35-19-17-34(18-20-35)25-13-7-4-8-14-25/h2-11,13-16,23,29-30H,12,17-22,33H2,1H3/b28-23+
InChIKeyFMAUPFFULYUYML-WEMUOSSPSA-N
XLogP3.87
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one;methoxymethane
CID 143540167
2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22549068
2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579663
(3S,4R)-4-(4-benzylpiperazine-1-carbonyl)-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 93020463
(3R,4S)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 92686504
3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3239042
3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 71168897
3-[(E)-2-amino-1-phenylethenyl]-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 143540010
3-(furan-2-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 67367223
3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 42663529
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
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22549253

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one (CID 143540168) is 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one is COCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccccc3)CC2)C1/C(=C/N)C1=CC=CC=CC1.
What is the InChIKey of 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is FMAUPFFULYUYML-WEMUOSSPSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-39-22-21-36-30(28(23-33)24-11-5-2-3-6-12-24)29(26-15-9-10-16-27(26)31(36)37)32(38)35-19-17-34(18-20-35)25-13-7-4-8-14-25/h2-11,13-16,23,29-30H,12,17-22,33H2,1H3/b28-23+.
What are the key properties of 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 524.67 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 143540168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).