2-(2,4-dichlorophenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

C24H19Cl2N3O4 — CID 3164992

IUPAC2-(2,4-dichlorophenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCOCCCn1c2c(c(=O)[nH]c1=O)C(c1ccc(Cl)cc1Cl)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C24H19Cl2N3O4/c1-33-10-4-9-29-22-19(23(31)28-24(29)32)17(15-8-7-12(25)11-16(15)26)18-20(27-22)13-5-2-3-6-14(13)21(18)30/h2-3,5-8,11,17,27H,4,9-10H2,1H3,(H,28,31,32)
InChIKeyURBHFDCDQKXONU-UHFFFAOYSA-N
MW484.34 g/mol
LogP4.04
Rot. Bonds5

About 2-(2,4-dichlorophenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

2-(2,4-dichlorophenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione (PubChem CID 3164992) has the molecular formula C24H19Cl2N3O4 and a molecular weight of 484.34 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
PubChem CID3164992
Molecular FormulaC24H19Cl2N3O4
Molecular Weight484.34 g/mol
Exact Mass483.08
IUPAC Name2-(2,4-dichlorophenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCOCCCn1c2c(c(=O)[nH]c1=O)C(c1ccc(Cl)cc1Cl)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C24H19Cl2N3O4/c1-33-10-4-9-29-22-19(23(31)28-24(29)32)17(15-8-7-12(25)11-16(15)26)18-20(27-22)13-5-2-3-6-14(13)21(18)30/h2-3,5-8,11,17,27H,4,9-10H2,1H3,(H,28,31,32)
InChIKeyURBHFDCDQKXONU-UHFFFAOYSA-N
XLogP4.04
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,4-dichlorophenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The IUPAC name of 2-(2,4-dichlorophenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione (CID 3164992) is 2-(2,4-dichlorophenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The canonical SMILES for 2-(2,4-dichlorophenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione is COCCCn1c2c(c(=O)[nH]c1=O)C(c1ccc(Cl)cc1Cl)C1=C(N2)c2ccccc2C1=O.
What is the InChIKey of 2-(2,4-dichlorophenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The InChIKey is URBHFDCDQKXONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O4/c1-33-10-4-9-29-22-19(23(31)28-24(29)32)17(15-8-7-12(25)11-16(15)26)18-20(27-22)13-5-2-3-6-14(13)21(18)30/h2-3,5-8,11,17,27H,4,9-10H2,1H3,(H,28,31,32).
What are the key properties of 2-(2,4-dichlorophenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
2-(2,4-dichlorophenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione has a molecular weight of 484.34 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione is sourced from PubChem (CID 3164992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).