(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-(5-methyl-1,3-thiazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid

C30H30N6O4S — CID 118623534

IUPAC(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-(5-methyl-1,3-thiazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)O)C3)c3c(Oc4cccc(-c5ncc(C)s5)c4)ccnc32)cc1
InChIInChI=1S/C30H30N6O4S/c1-19-16-32-29(41-19)21-5-3-7-24(15-21)40-25-12-13-31-28-26(25)27(33-22-6-4-14-35(18-22)30(37)38)34-36(28)17-20-8-10-23(39-2)11-9-20/h3,5,7-13,15-16,22H,4,6,14,17-18H2,1-2H3,(H,33,34)(H,37,38)/t22-/m1/s1
InChIKeyJXPGLQNZNYNAFI-JOCHJYFZSA-N
MW570.68 g/mol
LogP6.27
Rot. Bonds8

About (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-(5-methyl-1,3-thiazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid

(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-(5-methyl-1,3-thiazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid (PubChem CID 118623534) has the molecular formula C30H30N6O4S and a molecular weight of 570.68 g/mol. Its IUPAC name is (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-(5-methyl-1,3-thiazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-(5-methyl-1,3-thiazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
PubChem CID118623534
Molecular FormulaC30H30N6O4S
Molecular Weight570.68 g/mol
Exact Mass570.20
IUPAC Name(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-(5-methyl-1,3-thiazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)O)C3)c3c(Oc4cccc(-c5ncc(C)s5)c4)ccnc32)cc1
InChIInChI=1S/C30H30N6O4S/c1-19-16-32-29(41-19)21-5-3-7-24(15-21)40-25-12-13-31-28-26(25)27(33-22-6-4-14-35(18-22)30(37)38)34-36(28)17-20-8-10-23(39-2)11-9-20/h3,5,7-13,15-16,22H,4,6,14,17-18H2,1-2H3,(H,33,34)(H,37,38)/t22-/m1/s1
InChIKeyJXPGLQNZNYNAFI-JOCHJYFZSA-N
XLogP6.27
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-(5-methyl-1,3-thiazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-(5-methyl-1,3-thiazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-(5-methyl-1,3-thiazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid (CID 118623534) is (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-(5-methyl-1,3-thiazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-(5-methyl-1,3-thiazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-(5-methyl-1,3-thiazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid is COc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)O)C3)c3c(Oc4cccc(-c5ncc(C)s5)c4)ccnc32)cc1.
What is the InChIKey of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-(5-methyl-1,3-thiazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is JXPGLQNZNYNAFI-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H30N6O4S/c1-19-16-32-29(41-19)21-5-3-7-24(15-21)40-25-12-13-31-28-26(25)27(33-22-6-4-14-35(18-22)30(37)38)34-36(28)17-20-8-10-23(39-2)11-9-20/h3,5,7-13,15-16,22H,4,6,14,17-18H2,1-2H3,(H,33,34)(H,37,38)/t22-/m1/s1.
What are the key properties of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-(5-methyl-1,3-thiazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-(5-methyl-1,3-thiazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 570.68 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-(5-methyl-1,3-thiazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 118623534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).