tert-butyl 4-[6-[4-[1-[1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-pyridinyl]piperazine-1-carboxylate

C36H44N6O5 — CID 123577887

IUPACtert-butyl 4-[6-[4-[1-[1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCOc1ccc(C(C)N2CC(C(C)Oc3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)cn4nccc34)CC2=O)cc1
InChIInChI=1S/C36H44N6O5/c1-24(26-7-10-30(45-6)11-8-26)41-22-27(20-34(41)43)25(2)46-33-19-28(23-42-32(33)13-14-38-42)31-12-9-29(21-37-31)39-15-17-40(18-16-39)35(44)47-36(3,4)5/h7-14,19,21,23-25,27H,15-18,20,22H2,1-6H3
InChIKeyXMHBRRHQXSMLHW-UHFFFAOYSA-N
MW640.79 g/mol
LogP5.84
Rot. Bonds8

About tert-butyl 4-[6-[4-[1-[1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[4-[1-[1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 123577887) has the molecular formula C36H44N6O5 and a molecular weight of 640.79 g/mol. Its IUPAC name is tert-butyl 4-[6-[4-[1-[1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[4-[1-[1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID123577887
Molecular FormulaC36H44N6O5
Molecular Weight640.79 g/mol
Exact Mass640.34
IUPAC Nametert-butyl 4-[6-[4-[1-[1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCOc1ccc(C(C)N2CC(C(C)Oc3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)cn4nccc34)CC2=O)cc1
InChIInChI=1S/C36H44N6O5/c1-24(26-7-10-30(45-6)11-8-26)41-22-27(20-34(41)43)25(2)46-33-19-28(23-42-32(33)13-14-38-42)31-12-9-29(21-37-31)39-15-17-40(18-16-39)35(44)47-36(3,4)5/h7-14,19,21,23-25,27H,15-18,20,22H2,1-6H3
InChIKeyXMHBRRHQXSMLHW-UHFFFAOYSA-N
XLogP5.84
TPSA101.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[4-[1-[1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[4-[1-[1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-pyridinyl]piperazine-1-carboxylate (CID 123577887) is tert-butyl 4-[6-[4-[1-[1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[4-[1-[1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[4-[1-[1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-pyridinyl]piperazine-1-carboxylate is COc1ccc(C(C)N2CC(C(C)Oc3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)cn4nccc34)CC2=O)cc1.
What is the InChIKey of tert-butyl 4-[6-[4-[1-[1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is XMHBRRHQXSMLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O5/c1-24(26-7-10-30(45-6)11-8-26)41-22-27(20-34(41)43)25(2)46-33-19-28(23-42-32(33)13-14-38-42)31-12-9-29(21-37-31)39-15-17-40(18-16-39)35(44)47-36(3,4)5/h7-14,19,21,23-25,27H,15-18,20,22H2,1-6H3.
What are the key properties of tert-butyl 4-[6-[4-[1-[1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[4-[1-[1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 640.79 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[4-[1-[1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 123577887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).