N-(3-propoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide

C22H21N3O6 — CID 11683258

IUPACN-(3-propoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
SMILESCCCOc1cccc(NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O)c1
InChIInChI=1S/C22H21N3O6/c1-2-10-31-15-5-3-4-13(11-15)23-18(26)8-9-19(27)24-14-6-7-16-17(12-14)20(28)22(30)25-21(16)29/h3-7,11-12H,2,8-10H2,1H3,(H,23,26)(H,24,27)(H,25,29,30)
InChIKeyBEQPZGFDJJLPFT-UHFFFAOYSA-N
MW423.43 g/mol
LogP2.29
Rot. Bonds8

About N-(3-propoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide

N-(3-propoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide (PubChem CID 11683258) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is N-(3-propoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide.

Molecular Properties

Compound NameN-(3-propoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
PubChem CID11683258
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC NameN-(3-propoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
SMILESCCCOc1cccc(NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O)c1
InChIInChI=1S/C22H21N3O6/c1-2-10-31-15-5-3-4-13(11-15)23-18(26)8-9-19(27)24-14-6-7-16-17(12-14)20(28)22(30)25-21(16)29/h3-7,11-12H,2,8-10H2,1H3,(H,23,26)(H,24,27)(H,25,29,30)
InChIKeyBEQPZGFDJJLPFT-UHFFFAOYSA-N
XLogP2.29
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-propoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The IUPAC name of N-(3-propoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide (CID 11683258) is N-(3-propoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide.
What is the SMILES notation for N-(3-propoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The canonical SMILES for N-(3-propoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide is CCCOc1cccc(NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O)c1.
What is the InChIKey of N-(3-propoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The InChIKey is BEQPZGFDJJLPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-2-10-31-15-5-3-4-13(11-15)23-18(26)8-9-19(27)24-14-6-7-16-17(12-14)20(28)22(30)25-21(16)29/h3-7,11-12H,2,8-10H2,1H3,(H,23,26)(H,24,27)(H,25,29,30).
What are the key properties of N-(3-propoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
N-(3-propoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide has a molecular weight of 423.43 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide is sourced from PubChem (CID 11683258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).