6-[(3,4-dichlorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane

C18H19Cl2N3 — CID 175650095

IUPAC6-[(3,4-dichlorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESClc1ccc(CN2C3CC2CN(Cc2ccncc2)C3)cc1Cl
InChIInChI=1S/C18H19Cl2N3/c19-17-2-1-14(7-18(17)20)10-23-15-8-16(23)12-22(11-15)9-13-3-5-21-6-4-13/h1-7,15-16H,8-12H2
InChIKeyOADBBKZNVYWMOV-UHFFFAOYSA-N
MW348.28 g/mol
LogP3.85
Rot. Bonds4

About 6-[(3,4-dichlorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane

6-[(3,4-dichlorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 175650095) has the molecular formula C18H19Cl2N3 and a molecular weight of 348.28 g/mol. Its IUPAC name is 6-[(3,4-dichlorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-[(3,4-dichlorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID175650095
Molecular FormulaC18H19Cl2N3
Molecular Weight348.28 g/mol
Exact Mass347.10
IUPAC Name6-[(3,4-dichlorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESClc1ccc(CN2C3CC2CN(Cc2ccncc2)C3)cc1Cl
InChIInChI=1S/C18H19Cl2N3/c19-17-2-1-14(7-18(17)20)10-23-15-8-16(23)12-22(11-15)9-13-3-5-21-6-4-13/h1-7,15-16H,8-12H2
InChIKeyOADBBKZNVYWMOV-UHFFFAOYSA-N
XLogP3.85
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dichlorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-[(3,4-dichlorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane (CID 175650095) is 6-[(3,4-dichlorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-[(3,4-dichlorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-[(3,4-dichlorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane is Clc1ccc(CN2C3CC2CN(Cc2ccncc2)C3)cc1Cl.
What is the InChIKey of 6-[(3,4-dichlorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is OADBBKZNVYWMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3/c19-17-2-1-14(7-18(17)20)10-23-15-8-16(23)12-22(11-15)9-13-3-5-21-6-4-13/h1-7,15-16H,8-12H2.
What are the key properties of 6-[(3,4-dichlorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane?
6-[(3,4-dichlorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 348.28 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dichlorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 175650095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).