N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-methoxyphenyl)-2-methylbenzamide

C30H26N2O4 — CID 4561049

IUPACN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-methoxyphenyl)-2-methylbenzamide
SMILESCOc1cccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccccc2C)c1
InChIInChI=1S/C30H26N2O4/c1-20-9-3-4-14-24(20)28(33)31(22-12-7-13-23(19-22)36-2)17-8-18-32-29(34)25-15-5-10-21-11-6-16-26(27(21)25)30(32)35/h3-7,9-16,19H,8,17-18H2,1-2H3
InChIKeyYJPITINGKZTXIN-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.49
Rot. Bonds7

About N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-methoxyphenyl)-2-methylbenzamide

N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-methoxyphenyl)-2-methylbenzamide (PubChem CID 4561049) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-methoxyphenyl)-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-methoxyphenyl)-2-methylbenzamide
PubChem CID4561049
Molecular FormulaC30H26N2O4
Molecular Weight478.55 g/mol
Exact Mass478.19
IUPAC NameN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-methoxyphenyl)-2-methylbenzamide
SMILESCOc1cccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccccc2C)c1
InChIInChI=1S/C30H26N2O4/c1-20-9-3-4-14-24(20)28(33)31(22-12-7-13-23(19-22)36-2)17-8-18-32-29(34)25-15-5-10-21-11-6-16-26(27(21)25)30(32)35/h3-7,9-16,19H,8,17-18H2,1-2H3
InChIKeyYJPITINGKZTXIN-UHFFFAOYSA-N
XLogP5.49
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-methoxyphenyl)-2-methylbenzamide?
The IUPAC name of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-methoxyphenyl)-2-methylbenzamide (CID 4561049) is N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-methoxyphenyl)-2-methylbenzamide.
What is the SMILES notation for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-methoxyphenyl)-2-methylbenzamide?
The canonical SMILES for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-methoxyphenyl)-2-methylbenzamide is COc1cccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccccc2C)c1.
What is the InChIKey of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-methoxyphenyl)-2-methylbenzamide?
The InChIKey is YJPITINGKZTXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4/c1-20-9-3-4-14-24(20)28(33)31(22-12-7-13-23(19-22)36-2)17-8-18-32-29(34)25-15-5-10-21-11-6-16-26(27(21)25)30(32)35/h3-7,9-16,19H,8,17-18H2,1-2H3.
What are the key properties of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-methoxyphenyl)-2-methylbenzamide?
N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-methoxyphenyl)-2-methylbenzamide has a molecular weight of 478.55 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-methoxyphenyl)-2-methylbenzamide is sourced from PubChem (CID 4561049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).