N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide

C26H23N7O4 — CID 41388014

IUPACN'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide
SMILESCCn1cnc2c1c(=O)n(CC(=O)NNC(=O)c1ccc3ccccc3n1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C26H23N7O4/c1-2-31-16-27-23-22(31)25(36)33(26(37)32(23)14-17-8-4-3-5-9-17)15-21(34)29-30-24(35)20-13-12-18-10-6-7-11-19(18)28-20/h3-13,16H,2,14-15H2,1H3,(H,29,34)(H,30,35)
InChIKeyCDNXEMBZOXBDHZ-UHFFFAOYSA-N
MW497.52 g/mol
LogP1.44
Rot. Bonds6

About N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide

N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide (PubChem CID 41388014) has the molecular formula C26H23N7O4 and a molecular weight of 497.52 g/mol. Its IUPAC name is N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide
PubChem CID41388014
Molecular FormulaC26H23N7O4
Molecular Weight497.52 g/mol
Exact Mass497.18
IUPAC NameN'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide
SMILESCCn1cnc2c1c(=O)n(CC(=O)NNC(=O)c1ccc3ccccc3n1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C26H23N7O4/c1-2-31-16-27-23-22(31)25(36)33(26(37)32(23)14-17-8-4-3-5-9-17)15-21(34)29-30-24(35)20-13-12-18-10-6-7-11-19(18)28-20/h3-13,16H,2,14-15H2,1H3,(H,29,34)(H,30,35)
InChIKeyCDNXEMBZOXBDHZ-UHFFFAOYSA-N
XLogP1.44
TPSA132.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide?
The IUPAC name of N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide (CID 41388014) is N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide.
What is the SMILES notation for N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide?
The canonical SMILES for N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide is CCn1cnc2c1c(=O)n(CC(=O)NNC(=O)c1ccc3ccccc3n1)c(=O)n2Cc1ccccc1.
What is the InChIKey of N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide?
The InChIKey is CDNXEMBZOXBDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O4/c1-2-31-16-27-23-22(31)25(36)33(26(37)32(23)14-17-8-4-3-5-9-17)15-21(34)29-30-24(35)20-13-12-18-10-6-7-11-19(18)28-20/h3-13,16H,2,14-15H2,1H3,(H,29,34)(H,30,35).
What are the key properties of N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide?
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide has a molecular weight of 497.52 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide is sourced from PubChem (CID 41388014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).