tert-butyl N-[(3R)-1-[4-(4-acetylphenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidin-3-yl]carbamate;4-[1-[(4-methoxyphenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid

C63H72N10O11 — CID 158723489

IUPACtert-butyl N-[(3R)-1-[4-(4-acetylphenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidin-3-yl]carbamate;4-[1-[(4-methoxyphenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
SMILESCOc1ccc(Cn2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)O)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(C)=O)cc4)ccnc32)cc1
InChIInChI=1S/C32H37N5O5.C31H35N5O6/c1-21(38)23-10-14-26(15-11-23)41-27-16-17-33-29-28(27)30(35-37(29)19-22-8-12-25(40-5)13-9-22)36-18-6-7-24(20-36)34-31(39)42-32(2,3)4;1-31(2,3)42-30(39)33-22-6-5-17-35(19-22)28-26-25(41-24-13-9-21(10-14-24)29(37)38)15-16-32-27(26)36(34-28)18-20-7-11-23(40-4)12-8-20/h8-17,24H,6-7,18-20H2,1-5H3,(H,34,39);7-16,22H,5-6,17-19H2,1-4H3,(H,33,39)(H,37,38)/t24-;22-/m11/s1
InChIKeyIKFAEDNDFJGQDN-ONHGIIRCSA-N
MW1145.33 g/mol
LogP11.45
Rot. Bonds16

About tert-butyl N-[(3R)-1-[4-(4-acetylphenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidin-3-yl]carbamate;4-[1-[(4-methoxyphenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid

tert-butyl N-[(3R)-1-[4-(4-acetylphenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidin-3-yl]carbamate;4-[1-[(4-methoxyphenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid (PubChem CID 158723489) has the molecular formula C63H72N10O11 and a molecular weight of 1145.33 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-(4-acetylphenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidin-3-yl]carbamate;4-[1-[(4-methoxyphenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[4-(4-acetylphenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidin-3-yl]carbamate;4-[1-[(4-methoxyphenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
PubChem CID158723489
Molecular FormulaC63H72N10O11
Molecular Weight1145.33 g/mol
Exact Mass1144.54
IUPAC Nametert-butyl N-[(3R)-1-[4-(4-acetylphenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidin-3-yl]carbamate;4-[1-[(4-methoxyphenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
SMILESCOc1ccc(Cn2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)O)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(C)=O)cc4)ccnc32)cc1
InChIInChI=1S/C32H37N5O5.C31H35N5O6/c1-21(38)23-10-14-26(15-11-23)41-27-16-17-33-29-28(27)30(35-37(29)19-22-8-12-25(40-5)13-9-22)36-18-6-7-24(20-36)34-31(39)42-32(2,3)4;1-31(2,3)42-30(39)33-22-6-5-17-35(19-22)28-26-25(41-24-13-9-21(10-14-24)29(37)38)15-16-32-27(26)36(34-28)18-20-7-11-23(40-4)12-8-20/h8-17,24H,6-7,18-20H2,1-5H3,(H,34,39);7-16,22H,5-6,17-19H2,1-4H3,(H,33,39)(H,37,38)/t24-;22-/m11/s1
InChIKeyIKFAEDNDFJGQDN-ONHGIIRCSA-N
XLogP11.45
TPSA235.85 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.33
LogP ≤ 511.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze tert-butyl N-[(3R)-1-[4-(4-acetylphenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidin-3-yl]carbamate;4-[1-[(4-methoxyphenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-(4-acetylphenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidin-3-yl]carbamate;4-[1-[(4-methoxyphenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?
The IUPAC name of tert-butyl N-[(3R)-1-[4-(4-acetylphenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidin-3-yl]carbamate;4-[1-[(4-methoxyphenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid (CID 158723489) is tert-butyl N-[(3R)-1-[4-(4-acetylphenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidin-3-yl]carbamate;4-[1-[(4-methoxyphenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid.
What is the SMILES notation for tert-butyl N-[(3R)-1-[4-(4-acetylphenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidin-3-yl]carbamate;4-[1-[(4-methoxyphenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?
The canonical SMILES for tert-butyl N-[(3R)-1-[4-(4-acetylphenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidin-3-yl]carbamate;4-[1-[(4-methoxyphenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid is COc1ccc(Cn2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)O)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(C)=O)cc4)ccnc32)cc1.
What is the InChIKey of tert-butyl N-[(3R)-1-[4-(4-acetylphenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidin-3-yl]carbamate;4-[1-[(4-methoxyphenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?
The InChIKey is IKFAEDNDFJGQDN-ONHGIIRCSA-N. The full InChI is InChI=1S/C32H37N5O5.C31H35N5O6/c1-21(38)23-10-14-26(15-11-23)41-27-16-17-33-29-28(27)30(35-37(29)19-22-8-12-25(40-5)13-9-22)36-18-6-7-24(20-36)34-31(39)42-32(2,3)4;1-31(2,3)42-30(39)33-22-6-5-17-35(19-22)28-26-25(41-24-13-9-21(10-14-24)29(37)38)15-16-32-27(26)36(34-28)18-20-7-11-23(40-4)12-8-20/h8-17,24H,6-7,18-20H2,1-5H3,(H,34,39);7-16,22H,5-6,17-19H2,1-4H3,(H,33,39)(H,37,38)/t24-;22-/m11/s1.
What are the key properties of tert-butyl N-[(3R)-1-[4-(4-acetylphenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidin-3-yl]carbamate;4-[1-[(4-methoxyphenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?
tert-butyl N-[(3R)-1-[4-(4-acetylphenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidin-3-yl]carbamate;4-[1-[(4-methoxyphenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid has a molecular weight of 1145.33 g/mol, XLogP of 11.45, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[4-(4-acetylphenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidin-3-yl]carbamate;4-[1-[(4-methoxyphenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid is sourced from PubChem (CID 158723489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).