(6-chloro-3-pyridinyl)methyl (2S)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-2-carboxylate

C18H19Cl2N3O2 — CID 86329287

IUPAC(6-chloro-3-pyridinyl)methyl (2S)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-2-carboxylate
SMILESO=C(OCc1ccc(Cl)nc1)[C@@H]1CCCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C18H19Cl2N3O2/c19-16-6-4-13(9-21-16)11-23-8-2-1-3-15(23)18(24)25-12-14-5-7-17(20)22-10-14/h4-7,9-10,15H,1-3,8,11-12H2/t15-/m0/s1
InChIKeyPUKAFVDAHGVGOK-HNNXBMFYSA-N
MW380.28 g/mol
LogP3.88
Rot. Bonds5

About (6-chloro-3-pyridinyl)methyl (2S)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-2-carboxylate

(6-chloro-3-pyridinyl)methyl (2S)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-2-carboxylate (PubChem CID 86329287) has the molecular formula C18H19Cl2N3O2 and a molecular weight of 380.28 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl (2S)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl (2S)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-2-carboxylate
PubChem CID86329287
Molecular FormulaC18H19Cl2N3O2
Molecular Weight380.28 g/mol
Exact Mass379.09
IUPAC Name(6-chloro-3-pyridinyl)methyl (2S)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-2-carboxylate
SMILESO=C(OCc1ccc(Cl)nc1)[C@@H]1CCCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C18H19Cl2N3O2/c19-16-6-4-13(9-21-16)11-23-8-2-1-3-15(23)18(24)25-12-14-5-7-17(20)22-10-14/h4-7,9-10,15H,1-3,8,11-12H2/t15-/m0/s1
InChIKeyPUKAFVDAHGVGOK-HNNXBMFYSA-N
XLogP3.88
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6-chloro-3-pyridinyl)methyl (2S)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl (2S)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-2-carboxylate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl (2S)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-2-carboxylate (CID 86329287) is (6-chloro-3-pyridinyl)methyl (2S)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl (2S)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-2-carboxylate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl (2S)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-2-carboxylate is O=C(OCc1ccc(Cl)nc1)[C@@H]1CCCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl (2S)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-2-carboxylate?
The InChIKey is PUKAFVDAHGVGOK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2/c19-16-6-4-13(9-21-16)11-23-8-2-1-3-15(23)18(24)25-12-14-5-7-17(20)22-10-14/h4-7,9-10,15H,1-3,8,11-12H2/t15-/m0/s1.
What are the key properties of (6-chloro-3-pyridinyl)methyl (2S)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-2-carboxylate?
(6-chloro-3-pyridinyl)methyl (2S)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-2-carboxylate has a molecular weight of 380.28 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl (2S)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 86329287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).