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

C45H46FN5O5 — CID 142749866

IUPACtert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2ncc(/C=C/c3ccc(F)cc3)c3c2c(-c2ccc(Oc4ccccc4)cc2)nn3C2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1
InChIInChI=1S/C45H46FN5O5/c1-45(2,3)56-44(52)50-25-9-10-35(29-50)51-42-33(16-13-30-14-20-34(46)21-15-30)28-48-43(47-27-32-19-24-38(53-4)26-39(32)54-5)40(42)41(49-51)31-17-22-37(23-18-31)55-36-11-7-6-8-12-36/h6-8,11-24,26,28,35H,9-10,25,27,29H2,1-5H3,(H,47,48)/b16-13+
InChIKeyBOKDGUQUASXMLO-DTQAZKPQSA-N
MW755.89 g/mol
LogP10.40
Rot. Bonds11

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

tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 142749866) has the molecular formula C45H46FN5O5 and a molecular weight of 755.89 g/mol. Its IUPAC name is tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID142749866
Molecular FormulaC45H46FN5O5
Molecular Weight755.89 g/mol
Exact Mass755.35
IUPAC Nametert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2ncc(/C=C/c3ccc(F)cc3)c3c2c(-c2ccc(Oc4ccccc4)cc2)nn3C2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1
InChIInChI=1S/C45H46FN5O5/c1-45(2,3)56-44(52)50-25-9-10-35(29-50)51-42-33(16-13-30-14-20-34(46)21-15-30)28-48-43(47-27-32-19-24-38(53-4)26-39(32)54-5)40(42)41(49-51)31-17-22-37(23-18-31)55-36-11-7-6-8-12-36/h6-8,11-24,26,28,35H,9-10,25,27,29H2,1-5H3,(H,47,48)/b16-13+
InChIKeyBOKDGUQUASXMLO-DTQAZKPQSA-N
XLogP10.40
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.89
LogP ≤ 510.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (CID 142749866) is tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is COc1ccc(CNc2ncc(/C=C/c3ccc(F)cc3)c3c2c(-c2ccc(Oc4ccccc4)cc2)nn3C2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1.
What is the InChIKey of tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is BOKDGUQUASXMLO-DTQAZKPQSA-N. The full InChI is InChI=1S/C45H46FN5O5/c1-45(2,3)56-44(52)50-25-9-10-35(29-50)51-42-33(16-13-30-14-20-34(46)21-15-30)28-48-43(47-27-32-19-24-38(53-4)26-39(32)54-5)40(42)41(49-51)31-17-22-37(23-18-31)55-36-11-7-6-8-12-36/h6-8,11-24,26,28,35H,9-10,25,27,29H2,1-5H3,(H,47,48)/b16-13+.
What are the key properties of tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 755.89 g/mol, XLogP of 10.40, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142749866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).