2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione

C23H22ClN7O4 — CID 59405245

IUPAC2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione
SMILESCCCCCn1c(=O)n(CCCn2nc3c(n2)C(=O)c2ccccc2C3=O)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C23H22ClN7O4/c1-2-3-6-10-29-20-17(25-22(24)26-20)21(34)30(23(29)35)11-7-12-31-27-15-16(28-31)19(33)14-9-5-4-8-13(14)18(15)32/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,25,26)
InChIKeyNOUBFRJIRPLYDH-UHFFFAOYSA-N
MW495.93 g/mol
LogP2.19
Rot. Bonds8

About 2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione

2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione (PubChem CID 59405245) has the molecular formula C23H22ClN7O4 and a molecular weight of 495.93 g/mol. Its IUPAC name is 2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione.

Molecular Properties

Compound Name2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione
PubChem CID59405245
Molecular FormulaC23H22ClN7O4
Molecular Weight495.93 g/mol
Exact Mass495.14
IUPAC Name2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione
SMILESCCCCCn1c(=O)n(CCCn2nc3c(n2)C(=O)c2ccccc2C3=O)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C23H22ClN7O4/c1-2-3-6-10-29-20-17(25-22(24)26-20)21(34)30(23(29)35)11-7-12-31-27-15-16(28-31)19(33)14-9-5-4-8-13(14)18(15)32/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,25,26)
InChIKeyNOUBFRJIRPLYDH-UHFFFAOYSA-N
XLogP2.19
TPSA137.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.93
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione?
The IUPAC name of 2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione (CID 59405245) is 2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione.
What is the SMILES notation for 2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione?
The canonical SMILES for 2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione is CCCCCn1c(=O)n(CCCn2nc3c(n2)C(=O)c2ccccc2C3=O)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione?
The InChIKey is NOUBFRJIRPLYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O4/c1-2-3-6-10-29-20-17(25-22(24)26-20)21(34)30(23(29)35)11-7-12-31-27-15-16(28-31)19(33)14-9-5-4-8-13(14)18(15)32/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,25,26).
What are the key properties of 2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione?
2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione has a molecular weight of 495.93 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione is sourced from PubChem (CID 59405245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).