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

C30H35N5O4 — CID 68759898

IUPACtert-butyl 4-[3-methoxy-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(Cn2nc(OC)c3c(N4CCN(C(=O)OC(C)(C)C)CC4)c(-c4ccccc4)cnc32)cc1
InChIInChI=1S/C30H35N5O4/c1-30(2,3)39-29(36)34-17-15-33(16-18-34)26-24(22-9-7-6-8-10-22)19-31-27-25(26)28(38-5)32-35(27)20-21-11-13-23(37-4)14-12-21/h6-14,19H,15-18,20H2,1-5H3
InChIKeyYYDZXVWGNKWZEU-UHFFFAOYSA-N
MW529.64 g/mol
LogP5.22
Rot. Bonds6

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

tert-butyl 4-[3-methoxy-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 68759898) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is tert-butyl 4-[3-methoxy-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-methoxy-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID68759898
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC Nametert-butyl 4-[3-methoxy-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(Cn2nc(OC)c3c(N4CCN(C(=O)OC(C)(C)C)CC4)c(-c4ccccc4)cnc32)cc1
InChIInChI=1S/C30H35N5O4/c1-30(2,3)39-29(36)34-17-15-33(16-18-34)26-24(22-9-7-6-8-10-22)19-31-27-25(26)28(38-5)32-35(27)20-21-11-13-23(37-4)14-12-21/h6-14,19H,15-18,20H2,1-5H3
InChIKeyYYDZXVWGNKWZEU-UHFFFAOYSA-N
XLogP5.22
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-methoxy-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-[3-iodo-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid
CID 68757565
tert-butyl 4-[5-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3-(2-trimethylsilylethynyl)pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
CID 68769357
tert-butyl 4-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
CID 68763362
tert-butyl 4-[1-[(4-methoxyphenyl)methyl]indazol-6-yl]piperazine-1-carboxylate
CID 59781293
tert-butyl (3R)-3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate
CID 118623553
4-[5-cyclopropyl-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid
CID 68759222
tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate
CID 118221132
tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyanilino)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate
CID 118624094
2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzoic acid
CID 135204286
tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate
CID 59427561
tert-butyl 4-[5-[[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 167894701
tert-butyl 4-[3-(4-methoxyphenoxy)pyrazin-2-yl]piperazine-1-carboxylate
CID 58247494

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methoxy-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-methoxy-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate (CID 68759898) is tert-butyl 4-[3-methoxy-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-methoxy-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-methoxy-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate is COc1ccc(Cn2nc(OC)c3c(N4CCN(C(=O)OC(C)(C)C)CC4)c(-c4ccccc4)cnc32)cc1.
What is the InChIKey of tert-butyl 4-[3-methoxy-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is YYDZXVWGNKWZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-30(2,3)39-29(36)34-17-15-33(16-18-34)26-24(22-9-7-6-8-10-22)19-31-27-25(26)28(38-5)32-35(27)20-21-11-13-23(37-4)14-12-21/h6-14,19H,15-18,20H2,1-5H3.
What are the key properties of tert-butyl 4-[3-methoxy-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-methoxy-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-methoxy-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68759898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).