ethyl 1-(3-benzyl-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonyl)piperidine-4-carboxylate

C23H26N4O5 — CID 41231447

IUPACethyl 1-(3-benzyl-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)CC1
InChIInChI=1S/C23H26N4O5/c1-3-32-22(30)16-9-11-26(12-10-16)20(28)17-14-25(2)19-18(17)24-23(31)27(21(19)29)13-15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3,(H,24,31)
InChIKeyONTRQVFWLLBEDD-UHFFFAOYSA-N
MW438.48 g/mol
LogP1.49
Rot. Bonds5

About ethyl 1-(3-benzyl-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonyl)piperidine-4-carboxylate

ethyl 1-(3-benzyl-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonyl)piperidine-4-carboxylate (PubChem CID 41231447) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is ethyl 1-(3-benzyl-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-benzyl-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonyl)piperidine-4-carboxylate
PubChem CID41231447
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Nameethyl 1-(3-benzyl-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)CC1
InChIInChI=1S/C23H26N4O5/c1-3-32-22(30)16-9-11-26(12-10-16)20(28)17-14-25(2)19-18(17)24-23(31)27(21(19)29)13-15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3,(H,24,31)
InChIKeyONTRQVFWLLBEDD-UHFFFAOYSA-N
XLogP1.49
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-benzyl-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-benzyl-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonyl)piperidine-4-carboxylate (CID 41231447) is ethyl 1-(3-benzyl-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-benzyl-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-benzyl-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)CC1.
What is the InChIKey of ethyl 1-(3-benzyl-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonyl)piperidine-4-carboxylate?
The InChIKey is ONTRQVFWLLBEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-3-32-22(30)16-9-11-26(12-10-16)20(28)17-14-25(2)19-18(17)24-23(31)27(21(19)29)13-15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3,(H,24,31).
What are the key properties of ethyl 1-(3-benzyl-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonyl)piperidine-4-carboxylate?
ethyl 1-(3-benzyl-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonyl)piperidine-4-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-benzyl-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 41231447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).