tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate

C31H36N4O4 — CID 118635928

IUPACtert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(C3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C)cc4)ccnc32)cc1
InChIInChI=1S/C31H36N4O4/c1-21-8-12-25(13-9-21)38-26-16-17-32-29-27(26)28(33-35(29)19-22-10-14-24(37-5)15-11-22)23-7-6-18-34(20-23)30(36)39-31(2,3)4/h8-17,23H,6-7,18-20H2,1-5H3
InChIKeyVWLYKGXPQFRFOT-UHFFFAOYSA-N
MW528.65 g/mol
LogP6.70
Rot. Bonds6

About tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate

tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate (PubChem CID 118635928) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate
PubChem CID118635928
Molecular FormulaC31H36N4O4
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC Nametert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(C3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C)cc4)ccnc32)cc1
InChIInChI=1S/C31H36N4O4/c1-21-8-12-25(13-9-21)38-26-16-17-32-29-27(26)28(33-35(29)19-22-10-14-24(37-5)15-11-22)23-7-6-18-34(20-23)30(36)39-31(2,3)4/h8-17,23H,6-7,18-20H2,1-5H3
InChIKeyVWLYKGXPQFRFOT-UHFFFAOYSA-N
XLogP6.70
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 118624005
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118635892
tert-butyl (3R)-3-[[4-[4-(hydroxymethyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118636006
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(2-oxopentyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 161411690
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118623479
tert-butyl (3R)-3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate
CID 118623553
tert-butyl 2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 118623733
tert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 118623300
tert-butyl (3R)-3-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118623946
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118624388
3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 118623720
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid
CID 118636000

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate (CID 118635928) is tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate is COc1ccc(Cn2nc(C3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C)cc4)ccnc32)cc1.
What is the InChIKey of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate?
The InChIKey is VWLYKGXPQFRFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-21-8-12-25(13-9-21)38-26-16-17-32-29-27(26)28(33-35(29)19-22-10-14-24(37-5)15-11-22)23-7-6-18-34(20-23)30(36)39-31(2,3)4/h8-17,23H,6-7,18-20H2,1-5H3.
What are the key properties of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate?
tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118635928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).