ethyl 4-[1-methyl-6-(pyridin-3-ylmethoxy)pyrrolo[2,3-b]pyridin-3-yl]-3-oxopiperazine-1-carboxylate

C21H23N5O4 — CID 67951759

IUPACethyl 4-[1-methyl-6-(pyridin-3-ylmethoxy)pyrrolo[2,3-b]pyridin-3-yl]-3-oxopiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cn(C)c3nc(OCc4cccnc4)ccc23)C(=O)C1
InChIInChI=1S/C21H23N5O4/c1-3-29-21(28)25-9-10-26(19(27)13-25)17-12-24(2)20-16(17)6-7-18(23-20)30-14-15-5-4-8-22-11-15/h4-8,11-12H,3,9-10,13-14H2,1-2H3
InChIKeyZOIBRMXAVYLBJE-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.35
Rot. Bonds5

About ethyl 4-[1-methyl-6-(pyridin-3-ylmethoxy)pyrrolo[2,3-b]pyridin-3-yl]-3-oxopiperazine-1-carboxylate

ethyl 4-[1-methyl-6-(pyridin-3-ylmethoxy)pyrrolo[2,3-b]pyridin-3-yl]-3-oxopiperazine-1-carboxylate (PubChem CID 67951759) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is ethyl 4-[1-methyl-6-(pyridin-3-ylmethoxy)pyrrolo[2,3-b]pyridin-3-yl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-methyl-6-(pyridin-3-ylmethoxy)pyrrolo[2,3-b]pyridin-3-yl]-3-oxopiperazine-1-carboxylate
PubChem CID67951759
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Nameethyl 4-[1-methyl-6-(pyridin-3-ylmethoxy)pyrrolo[2,3-b]pyridin-3-yl]-3-oxopiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cn(C)c3nc(OCc4cccnc4)ccc23)C(=O)C1
InChIInChI=1S/C21H23N5O4/c1-3-29-21(28)25-9-10-26(19(27)13-25)17-12-24(2)20-16(17)6-7-18(23-20)30-14-15-5-4-8-22-11-15/h4-8,11-12H,3,9-10,13-14H2,1-2H3
InChIKeyZOIBRMXAVYLBJE-UHFFFAOYSA-N
XLogP2.35
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[1-methyl-6-(pyridin-3-ylmethoxy)pyrrolo[2,3-b]pyridin-3-yl]-3-oxopiperazine-1-carboxylate with MolForge

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Related Compounds

3-bromo-1-methyl-6-(pyridin-3-ylmethoxy)pyrrolo[2,3-b]pyridine
CID 67951760
[4-[1-ethyl-6-(pyridin-2-ylmethoxy)pyrrolo[2,3-b]pyridin-3-yl]-3-oxopiperazin-1-yl] 2,2-dimethylpropanoate
CID 175279671
1-pyridin-3-yl-4-(2-pyridin-3-ylacetyl)piperazin-2-one
CID 126851696
ethyl 4-[3-bromo-8-(pyridin-3-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate
CID 11385612
3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-N-(pyridin-3-ylmethoxy)propanamide
CID 146081078
ethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate
CID 7316418
3-fluoro-2-methyl-6-(pyridin-3-ylmethoxy)pyridine
CID 126954055
ethyl 4-[[3-oxo-3-(pyridin-3-ylmethylamino)propyl]amino]piperidine-1-carboxylate
CID 109023489
[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112823978
ethyl 3-oxo-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 15512585
tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate
CID 46588457
ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate
CID 45160634

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-methyl-6-(pyridin-3-ylmethoxy)pyrrolo[2,3-b]pyridin-3-yl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-methyl-6-(pyridin-3-ylmethoxy)pyrrolo[2,3-b]pyridin-3-yl]-3-oxopiperazine-1-carboxylate (CID 67951759) is ethyl 4-[1-methyl-6-(pyridin-3-ylmethoxy)pyrrolo[2,3-b]pyridin-3-yl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-methyl-6-(pyridin-3-ylmethoxy)pyrrolo[2,3-b]pyridin-3-yl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-methyl-6-(pyridin-3-ylmethoxy)pyrrolo[2,3-b]pyridin-3-yl]-3-oxopiperazine-1-carboxylate is CCOC(=O)N1CCN(c2cn(C)c3nc(OCc4cccnc4)ccc23)C(=O)C1.
What is the InChIKey of ethyl 4-[1-methyl-6-(pyridin-3-ylmethoxy)pyrrolo[2,3-b]pyridin-3-yl]-3-oxopiperazine-1-carboxylate?
The InChIKey is ZOIBRMXAVYLBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-3-29-21(28)25-9-10-26(19(27)13-25)17-12-24(2)20-16(17)6-7-18(23-20)30-14-15-5-4-8-22-11-15/h4-8,11-12H,3,9-10,13-14H2,1-2H3.
What are the key properties of ethyl 4-[1-methyl-6-(pyridin-3-ylmethoxy)pyrrolo[2,3-b]pyridin-3-yl]-3-oxopiperazine-1-carboxylate?
ethyl 4-[1-methyl-6-(pyridin-3-ylmethoxy)pyrrolo[2,3-b]pyridin-3-yl]-3-oxopiperazine-1-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-methyl-6-(pyridin-3-ylmethoxy)pyrrolo[2,3-b]pyridin-3-yl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 67951759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).