2-(2-methoxyethyl)-4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]isoquinolin-1-one

C26H29N3O3 — CID 71964720

IUPAC2-(2-methoxyethyl)-4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]isoquinolin-1-one
SMILESCOCCn1cc(C(=O)N2CCN(CC=Cc3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C26H29N3O3/c1-32-19-18-29-20-24(22-11-5-6-12-23(22)25(29)30)26(31)28-16-14-27(15-17-28)13-7-10-21-8-3-2-4-9-21/h2-12,20H,13-19H2,1H3
InChIKeyUZQNUQLFGULLQZ-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.12
Rot. Bonds7

About 2-(2-methoxyethyl)-4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]isoquinolin-1-one

2-(2-methoxyethyl)-4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]isoquinolin-1-one (PubChem CID 71964720) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(2-methoxyethyl)-4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]isoquinolin-1-one
PubChem CID71964720
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name2-(2-methoxyethyl)-4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]isoquinolin-1-one
SMILESCOCCn1cc(C(=O)N2CCN(CC=Cc3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C26H29N3O3/c1-32-19-18-29-20-24(22-11-5-6-12-23(22)25(29)30)26(31)28-16-14-27(15-17-28)13-7-10-21-8-3-2-4-9-21/h2-12,20H,13-19H2,1H3
InChIKeyUZQNUQLFGULLQZ-UHFFFAOYSA-N
XLogP3.12
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-ethylindol-3-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 112798203
(2-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4177112
1,3-dimethyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrimidine-2,4-dione
CID 84557073
(2-methylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 755573
[4-ethoxy-1-(2-methoxyethyl)indol-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42667458
(1-methylpyrrol-3-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 110762690
(3-methyl-1-propylpyrazol-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 72864146
(2-bromo-5-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4807090
4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]fluoren-9-one
CID 23855199
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 18167660
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
[2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109323543

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]isoquinolin-1-one?
The IUPAC name of 2-(2-methoxyethyl)-4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]isoquinolin-1-one (CID 71964720) is 2-(2-methoxyethyl)-4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]isoquinolin-1-one.
What is the SMILES notation for 2-(2-methoxyethyl)-4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]isoquinolin-1-one?
The canonical SMILES for 2-(2-methoxyethyl)-4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]isoquinolin-1-one is COCCn1cc(C(=O)N2CCN(CC=Cc3ccccc3)CC2)c2ccccc2c1=O.
What is the InChIKey of 2-(2-methoxyethyl)-4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]isoquinolin-1-one?
The InChIKey is UZQNUQLFGULLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-32-19-18-29-20-24(22-11-5-6-12-23(22)25(29)30)26(31)28-16-14-27(15-17-28)13-7-10-21-8-3-2-4-9-21/h2-12,20H,13-19H2,1H3.
What are the key properties of 2-(2-methoxyethyl)-4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]isoquinolin-1-one?
2-(2-methoxyethyl)-4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]isoquinolin-1-one has a molecular weight of 431.54 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]isoquinolin-1-one is sourced from PubChem (CID 71964720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).