3-[[6-chloro-4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]piperidine-1-carboxylic acid

C17H25ClN4O3 — CID 156562925

IUPAC3-[[6-chloro-4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]piperidine-1-carboxylic acid
SMILESCN1CCC(Oc2cc(Cl)nc(NC3CCCN(C(=O)O)C3)c2)CC1
InChIInChI=1S/C17H25ClN4O3/c1-21-7-4-13(5-8-21)25-14-9-15(18)20-16(10-14)19-12-3-2-6-22(11-12)17(23)24/h9-10,12-13H,2-8,11H2,1H3,(H,19,20)(H,23,24)
InChIKeyCVVFXGXXQUWIQX-UHFFFAOYSA-N
MW368.87 g/mol
LogP2.76
Rot. Bonds4

About 3-[[6-chloro-4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]piperidine-1-carboxylic acid

3-[[6-chloro-4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]piperidine-1-carboxylic acid (PubChem CID 156562925) has the molecular formula C17H25ClN4O3 and a molecular weight of 368.87 g/mol. Its IUPAC name is 3-[[6-chloro-4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[6-chloro-4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]piperidine-1-carboxylic acid
PubChem CID156562925
Molecular FormulaC17H25ClN4O3
Molecular Weight368.87 g/mol
Exact Mass368.16
IUPAC Name3-[[6-chloro-4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]piperidine-1-carboxylic acid
SMILESCN1CCC(Oc2cc(Cl)nc(NC3CCCN(C(=O)O)C3)c2)CC1
InChIInChI=1S/C17H25ClN4O3/c1-21-7-4-13(5-8-21)25-14-9-15(18)20-16(10-14)19-12-3-2-6-22(11-12)17(23)24/h9-10,12-13H,2-8,11H2,1H3,(H,19,20)(H,23,24)
InChIKeyCVVFXGXXQUWIQX-UHFFFAOYSA-N
XLogP2.76
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[6-chloro-4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]piperidine-1-carboxylic acid (CID 156562925) is 3-[[6-chloro-4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[6-chloro-4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[6-chloro-4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]piperidine-1-carboxylic acid is CN1CCC(Oc2cc(Cl)nc(NC3CCCN(C(=O)O)C3)c2)CC1.
What is the InChIKey of 3-[[6-chloro-4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The InChIKey is CVVFXGXXQUWIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O3/c1-21-7-4-13(5-8-21)25-14-9-15(18)20-16(10-14)19-12-3-2-6-22(11-12)17(23)24/h9-10,12-13H,2-8,11H2,1H3,(H,19,20)(H,23,24).
What are the key properties of 3-[[6-chloro-4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]piperidine-1-carboxylic acid?
3-[[6-chloro-4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]piperidine-1-carboxylic acid has a molecular weight of 368.87 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 156562925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).