tert-butyl 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate

C42H45N7O4 — CID 68757874

IUPACtert-butyl 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(Cn2cc(/C=C/c3nn(Cc4ccc(OC)cc4)c4ncc(-c5ccccc5)c(N5CCN(C(=O)OC(C)(C)C)CC5)c34)cn2)cc1
InChIInChI=1S/C42H45N7O4/c1-42(2,3)53-41(50)47-23-21-46(22-24-47)39-36(33-9-7-6-8-10-33)26-43-40-38(39)37(45-49(40)29-31-13-18-35(52-5)19-14-31)20-15-32-25-44-48(28-32)27-30-11-16-34(51-4)17-12-30/h6-20,25-26,28H,21-24,27,29H2,1-5H3/b20-15+
InChIKeyNOMNGSXUOZKRFE-HMMYKYKNSA-N
MW711.87 g/mol
LogP7.64
Rot. Bonds10

About tert-butyl 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 68757874) has the molecular formula C42H45N7O4 and a molecular weight of 711.87 g/mol. Its IUPAC name is tert-butyl 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID68757874
Molecular FormulaC42H45N7O4
Molecular Weight711.87 g/mol
Exact Mass711.35
IUPAC Nametert-butyl 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(Cn2cc(/C=C/c3nn(Cc4ccc(OC)cc4)c4ncc(-c5ccccc5)c(N5CCN(C(=O)OC(C)(C)C)CC5)c34)cn2)cc1
InChIInChI=1S/C42H45N7O4/c1-42(2,3)53-41(50)47-23-21-46(22-24-47)39-36(33-9-7-6-8-10-33)26-43-40-38(39)37(45-49(40)29-31-13-18-35(52-5)19-14-31)20-15-32-25-44-48(28-32)27-30-11-16-34(51-4)17-12-30/h6-20,25-26,28H,21-24,27,29H2,1-5H3/b20-15+
InChIKeyNOMNGSXUOZKRFE-HMMYKYKNSA-N
XLogP7.64
TPSA99.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.87
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate (CID 68757874) is tert-butyl 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate is COc1ccc(Cn2cc(/C=C/c3nn(Cc4ccc(OC)cc4)c4ncc(-c5ccccc5)c(N5CCN(C(=O)OC(C)(C)C)CC5)c34)cn2)cc1.
What is the InChIKey of tert-butyl 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is NOMNGSXUOZKRFE-HMMYKYKNSA-N. The full InChI is InChI=1S/C42H45N7O4/c1-42(2,3)53-41(50)47-23-21-46(22-24-47)39-36(33-9-7-6-8-10-33)26-43-40-38(39)37(45-49(40)29-31-13-18-35(52-5)19-14-31)20-15-32-25-44-48(28-32)27-30-11-16-34(51-4)17-12-30/h6-20,25-26,28H,21-24,27,29H2,1-5H3/b20-15+.
What are the key properties of tert-butyl 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 711.87 g/mol, XLogP of 7.64, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(4-methoxyphenyl)methyl]-3-[(E)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethenyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68757874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).