1-cyclopentyl-3-[(5,7-diethyl-6-oxo-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazin-3-yl)sulfanyl]-2-oxoquinoline-4-carboxylic acid

C23H28N6O4S — CID 172638823

IUPAC1-cyclopentyl-3-[(5,7-diethyl-6-oxo-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazin-3-yl)sulfanyl]-2-oxoquinoline-4-carboxylic acid
SMILESCCN1C(=O)N(CC)C2NNC(Sc3c(C(=O)O)c4ccccc4n(C4CCCC4)c3=O)=NC21
InChIInChI=1S/C23H28N6O4S/c1-3-27-18-19(28(4-2)23(27)33)25-26-22(24-18)34-17-16(21(31)32)14-11-7-8-12-15(14)29(20(17)30)13-9-5-6-10-13/h7-8,11-13,18-19,25H,3-6,9-10H2,1-2H3,(H,24,26)(H,31,32)
InChIKeySCNSRGIRUDMTJF-UHFFFAOYSA-N
MW484.58 g/mol
LogP2.80
Rot. Bonds5

About 1-cyclopentyl-3-[(5,7-diethyl-6-oxo-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazin-3-yl)sulfanyl]-2-oxoquinoline-4-carboxylic acid

1-cyclopentyl-3-[(5,7-diethyl-6-oxo-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazin-3-yl)sulfanyl]-2-oxoquinoline-4-carboxylic acid (PubChem CID 172638823) has the molecular formula C23H28N6O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(5,7-diethyl-6-oxo-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazin-3-yl)sulfanyl]-2-oxoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-cyclopentyl-3-[(5,7-diethyl-6-oxo-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazin-3-yl)sulfanyl]-2-oxoquinoline-4-carboxylic acid
PubChem CID172638823
Molecular FormulaC23H28N6O4S
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC Name1-cyclopentyl-3-[(5,7-diethyl-6-oxo-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazin-3-yl)sulfanyl]-2-oxoquinoline-4-carboxylic acid
SMILESCCN1C(=O)N(CC)C2NNC(Sc3c(C(=O)O)c4ccccc4n(C4CCCC4)c3=O)=NC21
InChIInChI=1S/C23H28N6O4S/c1-3-27-18-19(28(4-2)23(27)33)25-26-22(24-18)34-17-16(21(31)32)14-11-7-8-12-15(14)29(20(17)30)13-9-5-6-10-13/h7-8,11-13,18-19,25H,3-6,9-10H2,1-2H3,(H,24,26)(H,31,32)
InChIKeySCNSRGIRUDMTJF-UHFFFAOYSA-N
XLogP2.80
TPSA119.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-cyclopentyl-3-[(5,7-diethyl-6-oxo-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazin-3-yl)sulfanyl]-2-oxoquinoline-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[(5,7-diethyl-6-oxo-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazin-3-yl)sulfanyl]-2-oxoquinoline-4-carboxylic acid?
The IUPAC name of 1-cyclopentyl-3-[(5,7-diethyl-6-oxo-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazin-3-yl)sulfanyl]-2-oxoquinoline-4-carboxylic acid (CID 172638823) is 1-cyclopentyl-3-[(5,7-diethyl-6-oxo-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazin-3-yl)sulfanyl]-2-oxoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-cyclopentyl-3-[(5,7-diethyl-6-oxo-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazin-3-yl)sulfanyl]-2-oxoquinoline-4-carboxylic acid?
The canonical SMILES for 1-cyclopentyl-3-[(5,7-diethyl-6-oxo-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazin-3-yl)sulfanyl]-2-oxoquinoline-4-carboxylic acid is CCN1C(=O)N(CC)C2NNC(Sc3c(C(=O)O)c4ccccc4n(C4CCCC4)c3=O)=NC21.
What is the InChIKey of 1-cyclopentyl-3-[(5,7-diethyl-6-oxo-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazin-3-yl)sulfanyl]-2-oxoquinoline-4-carboxylic acid?
The InChIKey is SCNSRGIRUDMTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4S/c1-3-27-18-19(28(4-2)23(27)33)25-26-22(24-18)34-17-16(21(31)32)14-11-7-8-12-15(14)29(20(17)30)13-9-5-6-10-13/h7-8,11-13,18-19,25H,3-6,9-10H2,1-2H3,(H,24,26)(H,31,32).
What are the key properties of 1-cyclopentyl-3-[(5,7-diethyl-6-oxo-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazin-3-yl)sulfanyl]-2-oxoquinoline-4-carboxylic acid?
1-cyclopentyl-3-[(5,7-diethyl-6-oxo-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazin-3-yl)sulfanyl]-2-oxoquinoline-4-carboxylic acid has a molecular weight of 484.58 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[(5,7-diethyl-6-oxo-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazin-3-yl)sulfanyl]-2-oxoquinoline-4-carboxylic acid is sourced from PubChem (CID 172638823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).