tert-butyl 3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

C37H40BrN5O5 — CID 142749924

IUPACtert-butyl 3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2ncc(Br)c3c2c(-c2ccc(Oc4ccccc4)cc2)nn3C2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1
InChIInChI=1S/C37H40BrN5O5/c1-37(2,3)48-36(44)42-19-9-10-26(23-42)43-34-30(38)22-40-35(39-21-25-15-18-29(45-4)20-31(25)46-5)32(34)33(41-43)24-13-16-28(17-14-24)47-27-11-7-6-8-12-27/h6-8,11-18,20,22,26H,9-10,19,21,23H2,1-5H3,(H,39,40)
InChIKeyMDLLUWPAOOYKOI-UHFFFAOYSA-N
MW714.66 g/mol
LogP8.85
Rot. Bonds9

About tert-butyl 3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 142749924) has the molecular formula C37H40BrN5O5 and a molecular weight of 714.66 g/mol. Its IUPAC name is tert-butyl 3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID142749924
Molecular FormulaC37H40BrN5O5
Molecular Weight714.66 g/mol
Exact Mass713.22
IUPAC Nametert-butyl 3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2ncc(Br)c3c2c(-c2ccc(Oc4ccccc4)cc2)nn3C2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1
InChIInChI=1S/C37H40BrN5O5/c1-37(2,3)48-36(44)42-19-9-10-26(23-42)43-34-30(38)22-40-35(39-21-25-15-18-29(45-4)20-31(25)46-5)32(34)33(41-43)24-13-16-28(17-14-24)47-27-11-7-6-8-12-27/h6-8,11-18,20,22,26H,9-10,19,21,23H2,1-5H3,(H,39,40)
InChIKeyMDLLUWPAOOYKOI-UHFFFAOYSA-N
XLogP8.85
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.66
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (CID 142749924) is tert-butyl 3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is COc1ccc(CNc2ncc(Br)c3c2c(-c2ccc(Oc4ccccc4)cc2)nn3C2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1.
What is the InChIKey of tert-butyl 3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is MDLLUWPAOOYKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40BrN5O5/c1-37(2,3)48-36(44)42-19-9-10-26(23-42)43-34-30(38)22-40-35(39-21-25-15-18-29(45-4)20-31(25)46-5)32(34)33(41-43)24-13-16-28(17-14-24)47-27-11-7-6-8-12-27/h6-8,11-18,20,22,26H,9-10,19,21,23H2,1-5H3,(H,39,40).
What are the key properties of tert-butyl 3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 714.66 g/mol, XLogP of 8.85, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142749924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).