ethyl 3-[6-(2-oxopyrrolidin-1-yl)pyrazin-2-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate

C30H33N7O4 — CID 134511204

IUPACethyl 3-[6-(2-oxopyrrolidin-1-yl)pyrazin-2-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate
SMILESCCOC(=O)CC(c1cncc(N2CCCC2=O)n1)n1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C30H33N7O4/c1-2-40-29(39)16-26(24-18-31-19-27(35-24)36-13-4-6-28(36)38)37-25-10-9-23(15-21(25)17-33-37)41-14-11-22-8-7-20-5-3-12-32-30(20)34-22/h7-10,15,17-19,26H,2-6,11-14,16H2,1H3,(H,32,34)
InChIKeyICBZQEGKZLMWRU-UHFFFAOYSA-N
MW555.64 g/mol
LogP3.87
Rot. Bonds10

About ethyl 3-[6-(2-oxopyrrolidin-1-yl)pyrazin-2-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate

ethyl 3-[6-(2-oxopyrrolidin-1-yl)pyrazin-2-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate (PubChem CID 134511204) has the molecular formula C30H33N7O4 and a molecular weight of 555.64 g/mol. Its IUPAC name is ethyl 3-[6-(2-oxopyrrolidin-1-yl)pyrazin-2-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-(2-oxopyrrolidin-1-yl)pyrazin-2-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate
PubChem CID134511204
Molecular FormulaC30H33N7O4
Molecular Weight555.64 g/mol
Exact Mass555.26
IUPAC Nameethyl 3-[6-(2-oxopyrrolidin-1-yl)pyrazin-2-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate
SMILESCCOC(=O)CC(c1cncc(N2CCCC2=O)n1)n1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C30H33N7O4/c1-2-40-29(39)16-26(24-18-31-19-27(35-24)36-13-4-6-28(36)38)37-25-10-9-23(15-21(25)17-33-37)41-14-11-22-8-7-20-5-3-12-32-30(20)34-22/h7-10,15,17-19,26H,2-6,11-14,16H2,1H3,(H,32,34)
InChIKeyICBZQEGKZLMWRU-UHFFFAOYSA-N
XLogP3.87
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[6-(2-oxopyrrolidin-1-yl)pyrazin-2-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(2-oxopyrrolidin-1-yl)pyrazin-2-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[6-(2-oxopyrrolidin-1-yl)pyrazin-2-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate (CID 134511204) is ethyl 3-[6-(2-oxopyrrolidin-1-yl)pyrazin-2-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-(2-oxopyrrolidin-1-yl)pyrazin-2-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[6-(2-oxopyrrolidin-1-yl)pyrazin-2-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate is CCOC(=O)CC(c1cncc(N2CCCC2=O)n1)n1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21.
What is the InChIKey of ethyl 3-[6-(2-oxopyrrolidin-1-yl)pyrazin-2-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate?
The InChIKey is ICBZQEGKZLMWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O4/c1-2-40-29(39)16-26(24-18-31-19-27(35-24)36-13-4-6-28(36)38)37-25-10-9-23(15-21(25)17-33-37)41-14-11-22-8-7-20-5-3-12-32-30(20)34-22/h7-10,15,17-19,26H,2-6,11-14,16H2,1H3,(H,32,34).
What are the key properties of ethyl 3-[6-(2-oxopyrrolidin-1-yl)pyrazin-2-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate?
ethyl 3-[6-(2-oxopyrrolidin-1-yl)pyrazin-2-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate has a molecular weight of 555.64 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-(2-oxopyrrolidin-1-yl)pyrazin-2-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate is sourced from PubChem (CID 134511204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).