ethyl 5-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C25H27N5O5 — CID 3000030

IUPACethyl 5-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)c3c(ncn3CC)n(Cc3ccccc3)c2=O)c1C
InChIInChI=1S/C25H27N5O5/c1-5-28-14-26-22-21(28)23(32)30(25(34)29(22)12-17-10-8-7-9-11-17)13-18(31)20-15(3)19(16(4)27-20)24(33)35-6-2/h7-11,14,27H,5-6,12-13H2,1-4H3
InChIKeyZKRLCSZEACLWSD-UHFFFAOYSA-N
MW477.52 g/mol
LogP2.43
Rot. Bonds8

About ethyl 5-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 3000030) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is ethyl 5-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID3000030
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Nameethyl 5-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)c3c(ncn3CC)n(Cc3ccccc3)c2=O)c1C
InChIInChI=1S/C25H27N5O5/c1-5-28-14-26-22-21(28)23(32)30(25(34)29(22)12-17-10-8-7-9-11-17)13-18(31)20-15(3)19(16(4)27-20)24(33)35-6-2/h7-11,14,27H,5-6,12-13H2,1-4H3
InChIKeyZKRLCSZEACLWSD-UHFFFAOYSA-N
XLogP2.43
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 3000030) is ethyl 5-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)c3c(ncn3CC)n(Cc3ccccc3)c2=O)c1C.
What is the InChIKey of ethyl 5-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ZKRLCSZEACLWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-5-28-14-26-22-21(28)23(32)30(25(34)29(22)12-17-10-8-7-9-11-17)13-18(31)20-15(3)19(16(4)27-20)24(33)35-6-2/h7-11,14,27H,5-6,12-13H2,1-4H3.
What are the key properties of ethyl 5-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3000030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).