(1S,4S)-2-(4-phenyl-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride

C16H19Cl2N3 — CID 118450675

IUPAC(1S,4S)-2-(4-phenyl-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride
SMILESCl.Cl.c1ccc(-c2ccncc2N2C[C@@H]3C[C@H]2CN3)cc1
InChIInChI=1S/C16H17N3.2ClH/c1-2-4-12(5-3-1)15-6-7-17-10-16(15)19-11-13-8-14(19)9-18-13;;/h1-7,10,13-14,18H,8-9,11H2;2*1H/t13-,14-;;/m0../s1
InChIKeyXPPATQVJGVOYON-AXEKQOJOSA-N
MW324.25 g/mol
LogP3.14
Rot. Bonds2

About (1S,4S)-2-(4-phenyl-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride

(1S,4S)-2-(4-phenyl-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride (PubChem CID 118450675) has the molecular formula C16H19Cl2N3 and a molecular weight of 324.25 g/mol. Its IUPAC name is (1S,4S)-2-(4-phenyl-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride.

Molecular Properties

Compound Name(1S,4S)-2-(4-phenyl-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride
PubChem CID118450675
Molecular FormulaC16H19Cl2N3
Molecular Weight324.25 g/mol
Exact Mass323.10
IUPAC Name(1S,4S)-2-(4-phenyl-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride
SMILESCl.Cl.c1ccc(-c2ccncc2N2C[C@@H]3C[C@H]2CN3)cc1
InChIInChI=1S/C16H17N3.2ClH/c1-2-4-12(5-3-1)15-6-7-17-10-16(15)19-11-13-8-14(19)9-18-13;;/h1-7,10,13-14,18H,8-9,11H2;2*1H/t13-,14-;;/m0../s1
InChIKeyXPPATQVJGVOYON-AXEKQOJOSA-N
XLogP3.14
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(4-phenyl-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride?
The IUPAC name of (1S,4S)-2-(4-phenyl-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride (CID 118450675) is (1S,4S)-2-(4-phenyl-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride.
What is the SMILES notation for (1S,4S)-2-(4-phenyl-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride?
The canonical SMILES for (1S,4S)-2-(4-phenyl-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride is Cl.Cl.c1ccc(-c2ccncc2N2C[C@@H]3C[C@H]2CN3)cc1.
What is the InChIKey of (1S,4S)-2-(4-phenyl-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride?
The InChIKey is XPPATQVJGVOYON-AXEKQOJOSA-N. The full InChI is InChI=1S/C16H17N3.2ClH/c1-2-4-12(5-3-1)15-6-7-17-10-16(15)19-11-13-8-14(19)9-18-13;;/h1-7,10,13-14,18H,8-9,11H2;2*1H/t13-,14-;;/m0../s1.
What are the key properties of (1S,4S)-2-(4-phenyl-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride?
(1S,4S)-2-(4-phenyl-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride has a molecular weight of 324.25 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(4-phenyl-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride is sourced from PubChem (CID 118450675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).