N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxy-N-(4-methoxyphenyl)benzamide

C30H26N2O5 — CID 3679389

IUPACN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxy-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C30H26N2O5/c1-36-23-15-13-22(14-16-23)31(28(33)21-9-3-10-24(19-21)37-2)17-6-18-32-29(34)25-11-4-7-20-8-5-12-26(27(20)25)30(32)35/h3-5,7-16,19H,6,17-18H2,1-2H3
InChIKeyRCVPJOHWQRRPME-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.19
Rot. Bonds8

About N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxy-N-(4-methoxyphenyl)benzamide

N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxy-N-(4-methoxyphenyl)benzamide (PubChem CID 3679389) has the molecular formula C30H26N2O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxy-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxy-N-(4-methoxyphenyl)benzamide
PubChem CID3679389
Molecular FormulaC30H26N2O5
Molecular Weight494.55 g/mol
Exact Mass494.18
IUPAC NameN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxy-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C30H26N2O5/c1-36-23-15-13-22(14-16-23)31(28(33)21-9-3-10-24(19-21)37-2)17-6-18-32-29(34)25-11-4-7-20-8-5-12-26(27(20)25)30(32)35/h3-5,7-16,19H,6,17-18H2,1-2H3
InChIKeyRCVPJOHWQRRPME-UHFFFAOYSA-N
XLogP5.19
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.19
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 N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxy-N-(4-methoxyphenyl)benzamide?
The IUPAC name of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxy-N-(4-methoxyphenyl)benzamide (CID 3679389) is N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxy-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxy-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxy-N-(4-methoxyphenyl)benzamide is COc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccc(OC)c2)cc1.
What is the InChIKey of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxy-N-(4-methoxyphenyl)benzamide?
The InChIKey is RCVPJOHWQRRPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5/c1-36-23-15-13-22(14-16-23)31(28(33)21-9-3-10-24(19-21)37-2)17-6-18-32-29(34)25-11-4-7-20-8-5-12-26(27(20)25)30(32)35/h3-5,7-16,19H,6,17-18H2,1-2H3.
What are the key properties of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxy-N-(4-methoxyphenyl)benzamide?
N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxy-N-(4-methoxyphenyl)benzamide has a molecular weight of 494.55 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxy-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 3679389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).