2-[6-chloro-5-(4-chlorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane

C17H16Cl2N2 — CID 75113144

IUPAC2-[6-chloro-5-(4-chlorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
SMILESClc1ccc(-c2cc(C3CC4CCC3N4)cnc2Cl)cc1
InChIInChI=1S/C17H16Cl2N2/c18-12-3-1-10(2-4-12)15-7-11(9-20-17(15)19)14-8-13-5-6-16(14)21-13/h1-4,7,9,13-14,16,21H,5-6,8H2
InChIKeyJBYSHMJPLMNRKF-UHFFFAOYSA-N
MW319.24 g/mol
LogP4.66
Rot. Bonds2

About 2-[6-chloro-5-(4-chlorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane

2-[6-chloro-5-(4-chlorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane (PubChem CID 75113144) has the molecular formula C17H16Cl2N2 and a molecular weight of 319.24 g/mol. Its IUPAC name is 2-[6-chloro-5-(4-chlorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[6-chloro-5-(4-chlorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
PubChem CID75113144
Molecular FormulaC17H16Cl2N2
Molecular Weight319.24 g/mol
Exact Mass318.07
IUPAC Name2-[6-chloro-5-(4-chlorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
SMILESClc1ccc(-c2cc(C3CC4CCC3N4)cnc2Cl)cc1
InChIInChI=1S/C17H16Cl2N2/c18-12-3-1-10(2-4-12)15-7-11(9-20-17(15)19)14-8-13-5-6-16(14)21-13/h1-4,7,9,13-14,16,21H,5-6,8H2
InChIKeyJBYSHMJPLMNRKF-UHFFFAOYSA-N
XLogP4.66
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(3-bromophenyl)-6-chloro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 75113145
3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]aniline;dihydrochloride
CID 45378953
2-[6-fluoro-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 45266019
4-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-3-pyridinyl]aniline
CID 11336173
(1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 10901613
2-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 45263788
(1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 11197491
(1R,2S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 10081807
(1S,2R,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 11031065
(1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 854023
(1R,2R,4S)-2-(5-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 11369535
(1R,2R,4S)-2-(5,6-difluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 11830689

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-(4-chlorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-[6-chloro-5-(4-chlorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane (CID 75113144) is 2-[6-chloro-5-(4-chlorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[6-chloro-5-(4-chlorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[6-chloro-5-(4-chlorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane is Clc1ccc(-c2cc(C3CC4CCC3N4)cnc2Cl)cc1.
What is the InChIKey of 2-[6-chloro-5-(4-chlorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The InChIKey is JBYSHMJPLMNRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2/c18-12-3-1-10(2-4-12)15-7-11(9-20-17(15)19)14-8-13-5-6-16(14)21-13/h1-4,7,9,13-14,16,21H,5-6,8H2.
What are the key properties of 2-[6-chloro-5-(4-chlorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
2-[6-chloro-5-(4-chlorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane has a molecular weight of 319.24 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-(4-chlorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 75113144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).