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

C45H47N7O5 — CID 118636044

IUPACtert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-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(-c5nc6ccccc6n5Cc5ccc(OC)cc5)cc4)ccnc32)cc1
InChIInChI=1S/C45H47N7O5/c1-45(2,3)57-44(53)50-26-8-9-33(29-50)47-41-40-39(24-25-46-43(40)52(49-41)28-31-14-20-35(55-5)21-15-31)56-36-22-16-32(17-23-36)42-48-37-10-6-7-11-38(37)51(42)27-30-12-18-34(54-4)19-13-30/h6-7,10-25,33H,8-9,26-29H2,1-5H3,(H,47,49)/t33-/m1/s1
InChIKeyPVLBLUWMABGJSC-MGBGTMOVSA-N
MW765.92 g/mol
LogP9.17
Rot. Bonds11

About tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-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-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 118636044) has the molecular formula C45H47N7O5 and a molecular weight of 765.92 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-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-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
PubChem CID118636044
Molecular FormulaC45H47N7O5
Molecular Weight765.92 g/mol
Exact Mass765.36
IUPAC Nametert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-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(-c5nc6ccccc6n5Cc5ccc(OC)cc5)cc4)ccnc32)cc1
InChIInChI=1S/C45H47N7O5/c1-45(2,3)57-44(53)50-26-8-9-33(29-50)47-41-40-39(24-25-46-43(40)52(49-41)28-31-14-20-35(55-5)21-15-31)56-36-22-16-32(17-23-36)42-48-37-10-6-7-11-38(37)51(42)27-30-12-18-34(54-4)19-13-30/h6-7,10-25,33H,8-9,26-29H2,1-5H3,(H,47,49)/t33-/m1/s1
InChIKeyPVLBLUWMABGJSC-MGBGTMOVSA-N
XLogP9.17
TPSA117.79 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.92
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-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-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (CID 118636044) is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-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-[(4-methoxyphenyl)methyl]benzimidazol-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-[(4-methoxyphenyl)methyl]benzimidazol-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(-c5nc6ccccc6n5Cc5ccc(OC)cc5)cc4)ccnc32)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is PVLBLUWMABGJSC-MGBGTMOVSA-N. The full InChI is InChI=1S/C45H47N7O5/c1-45(2,3)57-44(53)50-26-8-9-33(29-50)47-41-40-39(24-25-46-43(40)52(49-41)28-31-14-20-35(55-5)21-15-31)56-36-22-16-32(17-23-36)42-48-37-10-6-7-11-38(37)51(42)27-30-12-18-34(54-4)19-13-30/h6-7,10-25,33H,8-9,26-29H2,1-5H3,(H,47,49)/t33-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-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-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 765.92 g/mol, XLogP of 9.17, 11 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-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118636044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).