3-[5-(4-chlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

C16H16ClN3 — CID 122193499

IUPAC3-[5-(4-chlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESClc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
InChIInChI=1S/C16H16ClN3/c17-13-3-1-11(2-4-13)12-5-16(8-18-7-12)20-9-14-6-15(10-20)19-14/h1-5,7-8,14-15,19H,6,9-10H2
InChIKeyIPBKEGRYOBLBPX-UHFFFAOYSA-N
MW285.78 g/mol
LogP2.95
Rot. Bonds2

About 3-[5-(4-chlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

3-[5-(4-chlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 122193499) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID122193499
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name3-[5-(4-chlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESClc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
InChIInChI=1S/C16H16ClN3/c17-13-3-1-11(2-4-13)12-5-16(8-18-7-12)20-9-14-6-15(10-20)19-14/h1-5,7-8,14-15,19H,6,9-10H2
InChIKeyIPBKEGRYOBLBPX-UHFFFAOYSA-N
XLogP2.95
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-[5-(4-chlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (CID 122193499) is 3-[5-(4-chlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-[5-(4-chlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is Clc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is IPBKEGRYOBLBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c17-13-3-1-11(2-4-13)12-5-16(8-18-7-12)20-9-14-6-15(10-20)19-14/h1-5,7-8,14-15,19H,6,9-10H2.
What are the key properties of 3-[5-(4-chlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
3-[5-(4-chlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 285.78 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 122193499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).