methyl 2-[4-[[2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetyl]amino]phenyl]acetate

C26H27N5O6 — CID 15704354

IUPACmethyl 2-[4-[[2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetyl]amino]phenyl]acetate
SMILESCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(CC(=O)OC)cc4)cc3)nc2n(CC)c1=O
InChIInChI=1S/C26H27N5O6/c1-4-30-24-22(25(34)31(5-2)26(30)35)28-23(29-24)17-8-12-19(13-9-17)37-15-20(32)27-18-10-6-16(7-11-18)14-21(33)36-3/h6-13H,4-5,14-15H2,1-3H3,(H,27,32)(H,28,29)
InChIKeyIBIUZSLPYZDABK-UHFFFAOYSA-N
MW505.53 g/mol
LogP2.33
Rot. Bonds9

About methyl 2-[4-[[2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetyl]amino]phenyl]acetate

methyl 2-[4-[[2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetyl]amino]phenyl]acetate (PubChem CID 15704354) has the molecular formula C26H27N5O6 and a molecular weight of 505.53 g/mol. Its IUPAC name is methyl 2-[4-[[2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetyl]amino]phenyl]acetate
PubChem CID15704354
Molecular FormulaC26H27N5O6
Molecular Weight505.53 g/mol
Exact Mass505.20
IUPAC Namemethyl 2-[4-[[2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetyl]amino]phenyl]acetate
SMILESCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(CC(=O)OC)cc4)cc3)nc2n(CC)c1=O
InChIInChI=1S/C26H27N5O6/c1-4-30-24-22(25(34)31(5-2)26(30)35)28-23(29-24)17-8-12-19(13-9-17)37-15-20(32)27-18-10-6-16(7-11-18)14-21(33)36-3/h6-13H,4-5,14-15H2,1-3H3,(H,27,32)(H,28,29)
InChIKeyIBIUZSLPYZDABK-UHFFFAOYSA-N
XLogP2.33
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[[2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetyl]amino]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetyl]amino]phenyl]acetate (CID 15704354) is methyl 2-[4-[[2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetyl]amino]phenyl]acetate is CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(CC(=O)OC)cc4)cc3)nc2n(CC)c1=O.
What is the InChIKey of methyl 2-[4-[[2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetyl]amino]phenyl]acetate?
The InChIKey is IBIUZSLPYZDABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O6/c1-4-30-24-22(25(34)31(5-2)26(30)35)28-23(29-24)17-8-12-19(13-9-17)37-15-20(32)27-18-10-6-16(7-11-18)14-21(33)36-3/h6-13H,4-5,14-15H2,1-3H3,(H,27,32)(H,28,29).
What are the key properties of methyl 2-[4-[[2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetyl]amino]phenyl]acetate?
methyl 2-[4-[[2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetyl]amino]phenyl]acetate has a molecular weight of 505.53 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetyl]amino]phenyl]acetate is sourced from PubChem (CID 15704354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).