(3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid

C33H30N6O5 — CID 118623905

IUPAC(3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)O)C3)c3c(Oc4ccc(-c5nc6ccccc6o5)cc4)ccnc32)cc1
InChIInChI=1S/C33H30N6O5/c1-42-24-12-8-21(9-13-24)19-39-31-29(30(37-39)35-23-5-4-18-38(20-23)33(40)41)28(16-17-34-31)43-25-14-10-22(11-15-25)32-36-26-6-2-3-7-27(26)44-32/h2-3,6-17,23H,4-5,18-20H2,1H3,(H,35,37)(H,40,41)/t23-/m1/s1
InChIKeyZVASIRBVCPMCCT-HSZRJFAPSA-N
MW590.64 g/mol
LogP6.64
Rot. Bonds8

About (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid

(3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid (PubChem CID 118623905) has the molecular formula C33H30N6O5 and a molecular weight of 590.64 g/mol. Its IUPAC name is (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
PubChem CID118623905
Molecular FormulaC33H30N6O5
Molecular Weight590.64 g/mol
Exact Mass590.23
IUPAC Name(3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)O)C3)c3c(Oc4ccc(-c5nc6ccccc6o5)cc4)ccnc32)cc1
InChIInChI=1S/C33H30N6O5/c1-42-24-12-8-21(9-13-24)19-39-31-29(30(37-39)35-23-5-4-18-38(20-23)33(40)41)28(16-17-34-31)43-25-14-10-22(11-15-25)32-36-26-6-2-3-7-27(26)44-32/h2-3,6-17,23H,4-5,18-20H2,1H3,(H,35,37)(H,40,41)/t23-/m1/s1
InChIKeyZVASIRBVCPMCCT-HSZRJFAPSA-N
XLogP6.64
TPSA127.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

cis-N-(4-(4-amino-1-(4-(4-methylpiperazin-1-yl)cyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl)benzo[d]oxazol-2-amine
CID 20817086
N-[4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 53311694
3-[7-(4-Methoxyphenyl)-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 70683786
4-[[2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-phenylbenzamide
CID 72737416
2-[4-[3-(4-Pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole
CID 122196371
N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-methoxybenzamide
CID 72725404
3-[[4-Amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
CID 58009105
US9999619, Example 137
CID 67390342
1-[4-(1,3-benzoxazol-6-ylamino)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 118215500
7-[5-[[3-Amino-4-(1,3-oxazol-2-yl)phenoxy]methyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156304157
6-(2-amino-1,3-benzoxazol-5-yl)-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 70798571
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CID 70798593

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid (CID 118623905) is (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid is COc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)O)C3)c3c(Oc4ccc(-c5nc6ccccc6o5)cc4)ccnc32)cc1.
What is the InChIKey of (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is ZVASIRBVCPMCCT-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H30N6O5/c1-42-24-12-8-21(9-13-24)19-39-31-29(30(37-39)35-23-5-4-18-38(20-23)33(40)41)28(16-17-34-31)43-25-14-10-22(11-15-25)32-36-26-6-2-3-7-27(26)44-32/h2-3,6-17,23H,4-5,18-20H2,1H3,(H,35,37)(H,40,41)/t23-/m1/s1.
What are the key properties of (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
(3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 590.64 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 118623905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).