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

C34H39N7O4 — CID 118636008

IUPACtert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(5-methyl-1H-imidazol-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(-c5ncc(C)[nH]5)cc4)ccnc32)cc1
InChIInChI=1S/C34H39N7O4/c1-22-19-36-30(37-22)24-10-14-27(15-11-24)44-28-16-17-35-32-29(28)31(39-41(32)20-23-8-12-26(43-5)13-9-23)38-25-7-6-18-40(21-25)33(42)45-34(2,3)4/h8-17,19,25H,6-7,18,20-21H2,1-5H3,(H,36,37)(H,38,39)/t25-/m1/s1
InChIKeyFELJAXOPYBRLHT-RUZDIDTESA-N
MW609.73 g/mol
LogP6.79
Rot. Bonds8

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

tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 118636008) has the molecular formula C34H39N7O4 and a molecular weight of 609.73 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(5-methyl-1H-imidazol-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-(5-methyl-1H-imidazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
PubChem CID118636008
Molecular FormulaC34H39N7O4
Molecular Weight609.73 g/mol
Exact Mass609.31
IUPAC Nametert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(5-methyl-1H-imidazol-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(-c5ncc(C)[nH]5)cc4)ccnc32)cc1
InChIInChI=1S/C34H39N7O4/c1-22-19-36-30(37-22)24-10-14-27(15-11-24)44-28-16-17-35-32-29(28)31(39-41(32)20-23-8-12-26(43-5)13-9-23)38-25-7-6-18-40(21-25)33(42)45-34(2,3)4/h8-17,19,25H,6-7,18,20-21H2,1-5H3,(H,36,37)(H,38,39)/t25-/m1/s1
InChIKeyFELJAXOPYBRLHT-RUZDIDTESA-N
XLogP6.79
TPSA119.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(5-methyl-1H-imidazol-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-(5-methyl-1H-imidazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (CID 118636008) is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(5-methyl-1H-imidazol-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-(5-methyl-1H-imidazol-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-(5-methyl-1H-imidazol-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(-c5ncc(C)[nH]5)cc4)ccnc32)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is FELJAXOPYBRLHT-RUZDIDTESA-N. The full InChI is InChI=1S/C34H39N7O4/c1-22-19-36-30(37-22)24-10-14-27(15-11-24)44-28-16-17-35-32-29(28)31(39-41(32)20-23-8-12-26(43-5)13-9-23)38-25-7-6-18-40(21-25)33(42)45-34(2,3)4/h8-17,19,25H,6-7,18,20-21H2,1-5H3,(H,36,37)(H,38,39)/t25-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 609.73 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118636008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).