3,6-dichloro-2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]pyridine

C16H23Cl2N3 — CID 62995997

IUPAC3,6-dichloro-2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]pyridine
SMILESClc1ccc(Cl)c(CN2CCC(CN3CCCC3)CC2)n1
InChIInChI=1S/C16H23Cl2N3/c17-14-3-4-16(18)19-15(14)12-21-9-5-13(6-10-21)11-20-7-1-2-8-20/h3-4,13H,1-2,5-12H2
InChIKeyLDUNIQUXPHREDO-UHFFFAOYSA-N
MW328.29 g/mol
LogP3.70
Rot. Bonds4

About 3,6-dichloro-2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]pyridine

3,6-dichloro-2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]pyridine (PubChem CID 62995997) has the molecular formula C16H23Cl2N3 and a molecular weight of 328.29 g/mol. Its IUPAC name is 3,6-dichloro-2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name3,6-dichloro-2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]pyridine
PubChem CID62995997
Molecular FormulaC16H23Cl2N3
Molecular Weight328.29 g/mol
Exact Mass327.13
IUPAC Name3,6-dichloro-2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]pyridine
SMILESClc1ccc(Cl)c(CN2CCC(CN3CCCC3)CC2)n1
InChIInChI=1S/C16H23Cl2N3/c17-14-3-4-16(18)19-15(14)12-21-9-5-13(6-10-21)11-20-7-1-2-8-20/h3-4,13H,1-2,5-12H2
InChIKeyLDUNIQUXPHREDO-UHFFFAOYSA-N
XLogP3.70
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dichloro-2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]pyridine?
The IUPAC name of 3,6-dichloro-2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]pyridine (CID 62995997) is 3,6-dichloro-2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]pyridine.
What is the SMILES notation for 3,6-dichloro-2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]pyridine?
The canonical SMILES for 3,6-dichloro-2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]pyridine is Clc1ccc(Cl)c(CN2CCC(CN3CCCC3)CC2)n1.
What is the InChIKey of 3,6-dichloro-2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]pyridine?
The InChIKey is LDUNIQUXPHREDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N3/c17-14-3-4-16(18)19-15(14)12-21-9-5-13(6-10-21)11-20-7-1-2-8-20/h3-4,13H,1-2,5-12H2.
What are the key properties of 3,6-dichloro-2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]pyridine?
3,6-dichloro-2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]pyridine has a molecular weight of 328.29 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]pyridine is sourced from PubChem (CID 62995997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).