N-(1,3-benzodioxol-5-yl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide

C24H27N7O6 — CID 135484064

IUPACN-(1,3-benzodioxol-5-yl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C24H27N7O6/c1-4-8-30-22-20(23(33)31(9-5-2)24(30)34)26-21(27-22)15-11-19(28-29(15)3)35-12-18(32)25-14-6-7-16-17(10-14)37-13-36-16/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,25,32)(H,26,27)
InChIKeyDBWQRFKXNBVPGA-UHFFFAOYSA-N
MW509.52 g/mol
LogP1.85
Rot. Bonds9

About N-(1,3-benzodioxol-5-yl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide

N-(1,3-benzodioxol-5-yl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide (PubChem CID 135484064) has the molecular formula C24H27N7O6 and a molecular weight of 509.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide
PubChem CID135484064
Molecular FormulaC24H27N7O6
Molecular Weight509.52 g/mol
Exact Mass509.20
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C24H27N7O6/c1-4-8-30-22-20(23(33)31(9-5-2)24(30)34)26-21(27-22)15-11-19(28-29(15)3)35-12-18(32)25-14-6-7-16-17(10-14)37-13-36-16/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,25,32)(H,26,27)
InChIKeyDBWQRFKXNBVPGA-UHFFFAOYSA-N
XLogP1.85
TPSA147.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide (CID 135484064) is N-(1,3-benzodioxol-5-yl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide is CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)nn3C)nc2n(CCC)c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide?
The InChIKey is DBWQRFKXNBVPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O6/c1-4-8-30-22-20(23(33)31(9-5-2)24(30)34)26-21(27-22)15-11-19(28-29(15)3)35-12-18(32)25-14-6-7-16-17(10-14)37-13-36-16/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,25,32)(H,26,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide?
N-(1,3-benzodioxol-5-yl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide has a molecular weight of 509.52 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide is sourced from PubChem (CID 135484064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).