3-[5-(2,5-dichlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

C16H15Cl2N3 — CID 122193504

IUPAC3-[5-(2,5-dichlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESClc1ccc(Cl)c(-c2cncc(N3CC4CC(C3)N4)c2)c1
InChIInChI=1S/C16H15Cl2N3/c17-11-1-2-16(18)15(4-11)10-3-14(7-19-6-10)21-8-12-5-13(9-21)20-12/h1-4,6-7,12-13,20H,5,8-9H2
InChIKeyRVIOGSWZZGYXBY-UHFFFAOYSA-N
MW320.22 g/mol
LogP3.61
Rot. Bonds2

About 3-[5-(2,5-dichlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

3-[5-(2,5-dichlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 122193504) has the molecular formula C16H15Cl2N3 and a molecular weight of 320.22 g/mol. Its IUPAC name is 3-[5-(2,5-dichlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-[5-(2,5-dichlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID122193504
Molecular FormulaC16H15Cl2N3
Molecular Weight320.22 g/mol
Exact Mass319.06
IUPAC Name3-[5-(2,5-dichlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESClc1ccc(Cl)c(-c2cncc(N3CC4CC(C3)N4)c2)c1
InChIInChI=1S/C16H15Cl2N3/c17-11-1-2-16(18)15(4-11)10-3-14(7-19-6-10)21-8-12-5-13(9-21)20-12/h1-4,6-7,12-13,20H,5,8-9H2
InChIKeyRVIOGSWZZGYXBY-UHFFFAOYSA-N
XLogP3.61
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-dichlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-[5-(2,5-dichlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (CID 122193504) is 3-[5-(2,5-dichlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-[5-(2,5-dichlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-[5-(2,5-dichlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is Clc1ccc(Cl)c(-c2cncc(N3CC4CC(C3)N4)c2)c1.
What is the InChIKey of 3-[5-(2,5-dichlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is RVIOGSWZZGYXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3/c17-11-1-2-16(18)15(4-11)10-3-14(7-19-6-10)21-8-12-5-13(9-21)20-12/h1-4,6-7,12-13,20H,5,8-9H2.
What are the key properties of 3-[5-(2,5-dichlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
3-[5-(2,5-dichlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 320.22 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-dichlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 122193504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).