2-[2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C28H27N3O5 — CID 155560000

IUPAC2-[2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(/C=C/C(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1O
InChIInChI=1S/C28H27N3O5/c1-36-24-10-8-19(18-23(24)32)9-11-25(33)30-15-12-29(13-16-30)14-17-31-27(34)21-6-2-4-20-5-3-7-22(26(20)21)28(31)35/h2-11,18,32H,12-17H2,1H3/b11-9+
InChIKeyIWZCQSYGFOODJS-PKNBQFBNSA-N
MW485.54 g/mol
LogP3.01
Rot. Bonds6

About 2-[2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 155560000) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-[2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID155560000
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name2-[2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(/C=C/C(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1O
InChIInChI=1S/C28H27N3O5/c1-36-24-10-8-19(18-23(24)32)9-11-25(33)30-15-12-29(13-16-30)14-17-31-27(34)21-6-2-4-20-5-3-7-22(26(20)21)28(31)35/h2-11,18,32H,12-17H2,1H3/b11-9+
InChIKeyIWZCQSYGFOODJS-PKNBQFBNSA-N
XLogP3.01
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 5341912
2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2884139
2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 5069803
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788106
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 164625134
2-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 25252556
3-(4-hydroxy-3-methoxyphenyl)-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 70452242
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838074
2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2870515
2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 3389100

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 155560000) is 2-[2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is COc1ccc(/C=C/C(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1O.
What is the InChIKey of 2-[2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is IWZCQSYGFOODJS-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-36-24-10-8-19(18-23(24)32)9-11-25(33)30-15-12-29(13-16-30)14-17-31-27(34)21-6-2-4-20-5-3-7-22(26(20)21)28(31)35/h2-11,18,32H,12-17H2,1H3/b11-9+.
What are the key properties of 2-[2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 485.54 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155560000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).