(3R)-3-[[amino-[4-(pyrazolo[4,5-c]pyridin-1-ylmethyl)phenyl]methylidene]amino]piperidine-1-carboxylic acid

C20H22N6O2 — CID 129216214

IUPAC(3R)-3-[[amino-[4-(pyrazolo[4,5-c]pyridin-1-ylmethyl)phenyl]methylidene]amino]piperidine-1-carboxylic acid
SMILESN/C(=N\[C@@H]1CCCN(C(=O)O)C1)c1ccc(Cn2ncc3cnccc32)cc1
InChIInChI=1S/C20H22N6O2/c21-19(24-17-2-1-9-25(13-17)20(27)28)15-5-3-14(4-6-15)12-26-18-7-8-22-10-16(18)11-23-26/h3-8,10-11,17H,1-2,9,12-13H2,(H2,21,24)(H,27,28)/t17-/m1/s1
InChIKeyWVSBUHQABYWRIU-QGZVFWFLSA-N
MW378.44 g/mol
LogP2.33
Rot. Bonds4

About (3R)-3-[[amino-[4-(pyrazolo[4,5-c]pyridin-1-ylmethyl)phenyl]methylidene]amino]piperidine-1-carboxylic acid

(3R)-3-[[amino-[4-(pyrazolo[4,5-c]pyridin-1-ylmethyl)phenyl]methylidene]amino]piperidine-1-carboxylic acid (PubChem CID 129216214) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is (3R)-3-[[amino-[4-(pyrazolo[4,5-c]pyridin-1-ylmethyl)phenyl]methylidene]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[amino-[4-(pyrazolo[4,5-c]pyridin-1-ylmethyl)phenyl]methylidene]amino]piperidine-1-carboxylic acid
PubChem CID129216214
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name(3R)-3-[[amino-[4-(pyrazolo[4,5-c]pyridin-1-ylmethyl)phenyl]methylidene]amino]piperidine-1-carboxylic acid
SMILESN/C(=N\[C@@H]1CCCN(C(=O)O)C1)c1ccc(Cn2ncc3cnccc32)cc1
InChIInChI=1S/C20H22N6O2/c21-19(24-17-2-1-9-25(13-17)20(27)28)15-5-3-14(4-6-15)12-26-18-7-8-22-10-16(18)11-23-26/h3-8,10-11,17H,1-2,9,12-13H2,(H2,21,24)(H,27,28)/t17-/m1/s1
InChIKeyWVSBUHQABYWRIU-QGZVFWFLSA-N
XLogP2.33
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[amino-[4-(pyrazolo[4,5-c]pyridin-1-ylmethyl)phenyl]methylidene]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[amino-[4-(pyrazolo[4,5-c]pyridin-1-ylmethyl)phenyl]methylidene]amino]piperidine-1-carboxylic acid (CID 129216214) is (3R)-3-[[amino-[4-(pyrazolo[4,5-c]pyridin-1-ylmethyl)phenyl]methylidene]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[amino-[4-(pyrazolo[4,5-c]pyridin-1-ylmethyl)phenyl]methylidene]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[amino-[4-(pyrazolo[4,5-c]pyridin-1-ylmethyl)phenyl]methylidene]amino]piperidine-1-carboxylic acid is N/C(=N\[C@@H]1CCCN(C(=O)O)C1)c1ccc(Cn2ncc3cnccc32)cc1.
What is the InChIKey of (3R)-3-[[amino-[4-(pyrazolo[4,5-c]pyridin-1-ylmethyl)phenyl]methylidene]amino]piperidine-1-carboxylic acid?
The InChIKey is WVSBUHQABYWRIU-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N6O2/c21-19(24-17-2-1-9-25(13-17)20(27)28)15-5-3-14(4-6-15)12-26-18-7-8-22-10-16(18)11-23-26/h3-8,10-11,17H,1-2,9,12-13H2,(H2,21,24)(H,27,28)/t17-/m1/s1.
What are the key properties of (3R)-3-[[amino-[4-(pyrazolo[4,5-c]pyridin-1-ylmethyl)phenyl]methylidene]amino]piperidine-1-carboxylic acid?
(3R)-3-[[amino-[4-(pyrazolo[4,5-c]pyridin-1-ylmethyl)phenyl]methylidene]amino]piperidine-1-carboxylic acid has a molecular weight of 378.44 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[amino-[4-(pyrazolo[4,5-c]pyridin-1-ylmethyl)phenyl]methylidene]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 129216214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).