ethyl 4-[4-[2-[6-(2,6-dimethylphenyl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]benzoate

C30H34N4O3 — CID 134786808

IUPACethyl 4-[4-[2-[6-(2,6-dimethylphenyl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CCC3c4cccnc4C(=O)N3c3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C30H34N4O3/c1-4-37-30(36)23-10-12-24(13-11-23)33-19-17-32(18-20-33)16-14-26-25-9-6-15-31-27(25)29(35)34(26)28-21(2)7-5-8-22(28)3/h5-13,15,26H,4,14,16-20H2,1-3H3
InChIKeyYZEQJXFGPJUOQF-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.79
Rot. Bonds7

About ethyl 4-[4-[2-[6-(2,6-dimethylphenyl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]benzoate

ethyl 4-[4-[2-[6-(2,6-dimethylphenyl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]benzoate (PubChem CID 134786808) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is ethyl 4-[4-[2-[6-(2,6-dimethylphenyl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-[6-(2,6-dimethylphenyl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]benzoate
PubChem CID134786808
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Nameethyl 4-[4-[2-[6-(2,6-dimethylphenyl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CCC3c4cccnc4C(=O)N3c3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C30H34N4O3/c1-4-37-30(36)23-10-12-24(13-11-23)33-19-17-32(18-20-33)16-14-26-25-9-6-15-31-27(25)29(35)34(26)28-21(2)7-5-8-22(28)3/h5-13,15,26H,4,14,16-20H2,1-3H3
InChIKeyYZEQJXFGPJUOQF-UHFFFAOYSA-N
XLogP4.79
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-[6-(2,6-dimethylphenyl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[2-[6-(2,6-dimethylphenyl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]benzoate (CID 134786808) is ethyl 4-[4-[2-[6-(2,6-dimethylphenyl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[2-[6-(2,6-dimethylphenyl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[2-[6-(2,6-dimethylphenyl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(CCC3c4cccnc4C(=O)N3c3c(C)cccc3C)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[2-[6-(2,6-dimethylphenyl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]benzoate?
The InChIKey is YZEQJXFGPJUOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-4-37-30(36)23-10-12-24(13-11-23)33-19-17-32(18-20-33)16-14-26-25-9-6-15-31-27(25)29(35)34(26)28-21(2)7-5-8-22(28)3/h5-13,15,26H,4,14,16-20H2,1-3H3.
What are the key properties of ethyl 4-[4-[2-[6-(2,6-dimethylphenyl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]benzoate?
ethyl 4-[4-[2-[6-(2,6-dimethylphenyl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]benzoate has a molecular weight of 498.63 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-[6-(2,6-dimethylphenyl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 134786808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).