tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate

C36H37N7O5 — CID 118636018

IUPACtert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(-c5nc6ncccc6o5)cc4)ccnc32)cc1
InChIInChI=1S/C36H37N7O5/c1-36(2,3)48-35(44)42-20-6-7-25(22-42)39-32-30-28(17-19-38-33(30)43(41-32)21-23-9-13-26(45-4)14-10-23)46-27-15-11-24(12-16-27)34-40-31-29(47-34)8-5-18-37-31/h5,8-19,25H,6-7,20-22H2,1-4H3,(H,39,41)/t25-/m1/s1
InChIKeyLTAPHMKEVAHCKY-RUZDIDTESA-N
MW647.74 g/mol
LogP7.30
Rot. Bonds8

About tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 118636018) has the molecular formula C36H37N7O5 and a molecular weight of 647.74 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
PubChem CID118636018
Molecular FormulaC36H37N7O5
Molecular Weight647.74 g/mol
Exact Mass647.29
IUPAC Nametert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(-c5nc6ncccc6o5)cc4)ccnc32)cc1
InChIInChI=1S/C36H37N7O5/c1-36(2,3)48-35(44)42-20-6-7-25(22-42)39-32-30-28(17-19-38-33(30)43(41-32)21-23-9-13-26(45-4)14-10-23)46-27-15-11-24(12-16-27)34-40-31-29(47-34)8-5-18-37-31/h5,8-19,25H,6-7,20-22H2,1-4H3,(H,39,41)/t25-/m1/s1
InChIKeyLTAPHMKEVAHCKY-RUZDIDTESA-N
XLogP7.30
TPSA129.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.74
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-propan-2-yloxybenzamide
CID 177372274
ethyl 4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]benzoate
CID 15958820
4-methoxy-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperidin-3-yl]benzamide
CID 134792073
N-(4-(1-(4-methoxybenzyl)-3-(5-((4-methylpiperazin-1-yl)methyl)furan-3-yl)-1H-pyrazolo[3,4-b]pyridin-4-yloxy)-3-fluorophenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 68512150
1-(benzo[d]oxazol-2-yl)-N-(4-(3-(4-(dimethylamino)piperidin-1-yl)-1-(4-methoxybenzyl)-1H-pyrazolo[3,4-b]pyridin-4-yloxy)-3-fluorophenyl)cyclopropanecarboxamide
CID 68516154
(1R,2R)-1-N-[(3S)-1-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-3-yl]-2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine
CID 89695193
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623383
4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623384
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623393
4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623396
4-[3-[(3R)-3-aminopiperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623402

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (CID 118636018) is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is COc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(-c5nc6ncccc6o5)cc4)ccnc32)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is LTAPHMKEVAHCKY-RUZDIDTESA-N. The full InChI is InChI=1S/C36H37N7O5/c1-36(2,3)48-35(44)42-20-6-7-25(22-42)39-32-30-28(17-19-38-33(30)43(41-32)21-23-9-13-26(45-4)14-10-23)46-27-15-11-24(12-16-27)34-40-31-29(47-34)8-5-18-37-31/h5,8-19,25H,6-7,20-22H2,1-4H3,(H,39,41)/t25-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 647.74 g/mol, XLogP of 7.30, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118636018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).