2-[2-(3,4-dimethoxyphenyl)ethyl]-6-(piperidine-1-carbonyl)benzo[de]isoquinoline-1,3-dione

C28H28N2O5 — CID 3653164

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-6-(piperidine-1-carbonyl)benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(CCN2C(=O)c3cccc4c(C(=O)N5CCCCC5)ccc(c34)C2=O)cc1OC
InChIInChI=1S/C28H28N2O5/c1-34-23-12-9-18(17-24(23)35-2)13-16-30-27(32)21-8-6-7-19-20(10-11-22(25(19)21)28(30)33)26(31)29-14-4-3-5-15-29/h6-12,17H,3-5,13-16H2,1-2H3
InChIKeyMRWOGWMLFAQLHW-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.32
Rot. Bonds6

About 2-[2-(3,4-dimethoxyphenyl)ethyl]-6-(piperidine-1-carbonyl)benzo[de]isoquinoline-1,3-dione

2-[2-(3,4-dimethoxyphenyl)ethyl]-6-(piperidine-1-carbonyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 3653164) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-6-(piperidine-1-carbonyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-6-(piperidine-1-carbonyl)benzo[de]isoquinoline-1,3-dione
PubChem CID3653164
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-6-(piperidine-1-carbonyl)benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(CCN2C(=O)c3cccc4c(C(=O)N5CCCCC5)ccc(c34)C2=O)cc1OC
InChIInChI=1S/C28H28N2O5/c1-34-23-12-9-18(17-24(23)35-2)13-16-30-27(32)21-8-6-7-19-20(10-11-22(25(19)21)28(30)33)26(31)29-14-4-3-5-15-29/h6-12,17H,3-5,13-16H2,1-2H3
InChIKeyMRWOGWMLFAQLHW-UHFFFAOYSA-N
XLogP4.32
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-6-(piperidine-1-carbonyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-6-(piperidine-1-carbonyl)benzo[de]isoquinoline-1,3-dione (CID 3653164) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-6-(piperidine-1-carbonyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-6-(piperidine-1-carbonyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-6-(piperidine-1-carbonyl)benzo[de]isoquinoline-1,3-dione is COc1ccc(CCN2C(=O)c3cccc4c(C(=O)N5CCCCC5)ccc(c34)C2=O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-6-(piperidine-1-carbonyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is MRWOGWMLFAQLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-34-23-12-9-18(17-24(23)35-2)13-16-30-27(32)21-8-6-7-19-20(10-11-22(25(19)21)28(30)33)26(31)29-14-4-3-5-15-29/h6-12,17H,3-5,13-16H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-6-(piperidine-1-carbonyl)benzo[de]isoquinoline-1,3-dione?
2-[2-(3,4-dimethoxyphenyl)ethyl]-6-(piperidine-1-carbonyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 472.54 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-6-(piperidine-1-carbonyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3653164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).