2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-pentylpyrido[4,3-g]isoquinoline-1,9-dione

C20H21N5O2 — CID 71671202

IUPAC2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-pentylpyrido[4,3-g]isoquinoline-1,9-dione
SMILESCCCCCn1ccc2cc3ccn(-c4n[nH]c(C)n4)c(=O)c3cc2c1=O
InChIInChI=1S/C20H21N5O2/c1-3-4-5-8-24-9-6-14-11-15-7-10-25(20-21-13(2)22-23-20)19(27)17(15)12-16(14)18(24)26/h6-7,9-12H,3-5,8H2,1-2H3,(H,21,22,23)
InChIKeyMVUYIUXSUSISOR-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.92
Rot. Bonds5

About 2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-pentylpyrido[4,3-g]isoquinoline-1,9-dione

2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-pentylpyrido[4,3-g]isoquinoline-1,9-dione (PubChem CID 71671202) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-pentylpyrido[4,3-g]isoquinoline-1,9-dione.

Molecular Properties

Compound Name2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-pentylpyrido[4,3-g]isoquinoline-1,9-dione
PubChem CID71671202
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-pentylpyrido[4,3-g]isoquinoline-1,9-dione
SMILESCCCCCn1ccc2cc3ccn(-c4n[nH]c(C)n4)c(=O)c3cc2c1=O
InChIInChI=1S/C20H21N5O2/c1-3-4-5-8-24-9-6-14-11-15-7-10-25(20-21-13(2)22-23-20)19(27)17(15)12-16(14)18(24)26/h6-7,9-12H,3-5,8H2,1-2H3,(H,21,22,23)
InChIKeyMVUYIUXSUSISOR-UHFFFAOYSA-N
XLogP2.92
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-pentylpyrido[4,3-g]isoquinoline-1,9-dione?
The IUPAC name of 2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-pentylpyrido[4,3-g]isoquinoline-1,9-dione (CID 71671202) is 2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-pentylpyrido[4,3-g]isoquinoline-1,9-dione.
What is the SMILES notation for 2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-pentylpyrido[4,3-g]isoquinoline-1,9-dione?
The canonical SMILES for 2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-pentylpyrido[4,3-g]isoquinoline-1,9-dione is CCCCCn1ccc2cc3ccn(-c4n[nH]c(C)n4)c(=O)c3cc2c1=O.
What is the InChIKey of 2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-pentylpyrido[4,3-g]isoquinoline-1,9-dione?
The InChIKey is MVUYIUXSUSISOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-3-4-5-8-24-9-6-14-11-15-7-10-25(20-21-13(2)22-23-20)19(27)17(15)12-16(14)18(24)26/h6-7,9-12H,3-5,8H2,1-2H3,(H,21,22,23).
What are the key properties of 2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-pentylpyrido[4,3-g]isoquinoline-1,9-dione?
2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-pentylpyrido[4,3-g]isoquinoline-1,9-dione has a molecular weight of 363.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-pentylpyrido[4,3-g]isoquinoline-1,9-dione is sourced from PubChem (CID 71671202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).