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

C32H29N7O5 — CID 118623696

IUPAC(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-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(Oc4ccc(-c5nc6ncccc6o5)cc4)ccnc32)cc1
InChIInChI=1S/C32H29N7O5/c1-42-23-10-6-20(7-11-23)18-39-30-27(29(37-39)35-22-4-3-17-38(19-22)32(40)41)25(14-16-34-30)43-24-12-8-21(9-13-24)31-36-28-26(44-31)5-2-15-33-28/h2,5-16,22H,3-4,17-19H2,1H3,(H,35,37)(H,40,41)/t22-/m1/s1
InChIKeySYPUTQFSAFWBDA-JOCHJYFZSA-N
MW591.63 g/mol
LogP6.04
Rot. Bonds8

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

(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid (PubChem CID 118623696) has the molecular formula C32H29N7O5 and a molecular weight of 591.63 g/mol. Its IUPAC name is (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-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-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
PubChem CID118623696
Molecular FormulaC32H29N7O5
Molecular Weight591.63 g/mol
Exact Mass591.22
IUPAC Name(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-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(Oc4ccc(-c5nc6ncccc6o5)cc4)ccnc32)cc1
InChIInChI=1S/C32H29N7O5/c1-42-23-10-6-20(7-11-23)18-39-30-27(29(37-39)35-22-4-3-17-38(19-22)32(40)41)25(14-16-34-30)43-24-12-8-21(9-13-24)31-36-28-26(44-31)5-2-15-33-28/h2,5-16,22H,3-4,17-19H2,1H3,(H,35,37)(H,40,41)/t22-/m1/s1
InChIKeySYPUTQFSAFWBDA-JOCHJYFZSA-N
XLogP6.04
TPSA140.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-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-[4-([1,3]oxazolo[4,5-b]pyridin-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-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid (CID 118623696) is (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-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-[4-([1,3]oxazolo[4,5-b]pyridin-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-[4-([1,3]oxazolo[4,5-b]pyridin-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(Oc4ccc(-c5nc6ncccc6o5)cc4)ccnc32)cc1.
What is the InChIKey of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is SYPUTQFSAFWBDA-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H29N7O5/c1-42-23-10-6-20(7-11-23)18-39-30-27(29(37-39)35-22-4-3-17-38(19-22)32(40)41)25(14-16-34-30)43-24-12-8-21(9-13-24)31-36-28-26(44-31)5-2-15-33-28/h2,5-16,22H,3-4,17-19H2,1H3,(H,35,37)(H,40,41)/t22-/m1/s1.
What are the key properties of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 591.63 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 118623696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).