6-[(3-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane

C18H20BrN3 — CID 172901994

IUPAC6-[(3-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESBrc1cccc(CN2C3CC2CN(Cc2ccccn2)C3)c1
InChIInChI=1S/C18H20BrN3/c19-15-5-3-4-14(8-15)10-22-17-9-18(22)13-21(12-17)11-16-6-1-2-7-20-16/h1-8,17-18H,9-13H2
InChIKeyPIPOGPXDKCDKJJ-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.30
Rot. Bonds4

About 6-[(3-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane

6-[(3-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 172901994) has the molecular formula C18H20BrN3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 6-[(3-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-[(3-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID172901994
Molecular FormulaC18H20BrN3
Molecular Weight358.28 g/mol
Exact Mass357.08
IUPAC Name6-[(3-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESBrc1cccc(CN2C3CC2CN(Cc2ccccn2)C3)c1
InChIInChI=1S/C18H20BrN3/c19-15-5-3-4-14(8-15)10-22-17-9-18(22)13-21(12-17)11-16-6-1-2-7-20-16/h1-8,17-18H,9-13H2
InChIKeyPIPOGPXDKCDKJJ-UHFFFAOYSA-N
XLogP3.30
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-propyl-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 138608098
1-(pyridin-2-ylmethyl)pyrrolidine-3,4-diol
CID 106672943
8-[(3-bromophenyl)methyl]-3-chloro-8-azabicyclo[3.2.1]octane
CID 63762034
(3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 156899177
5-cyclopropyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 121185554
N-(3-bromophenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 17184534
(3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93017803
(3S)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93017804
(1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133134963
2-[(3-bromophenyl)methyl]-2-azabicyclo[2.1.1]hexane
CID 84707605
3-[(3-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-amine
CID 115009427
(3aS,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 96640188

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-[(3-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane (CID 172901994) is 6-[(3-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-[(3-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-[(3-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane is Brc1cccc(CN2C3CC2CN(Cc2ccccn2)C3)c1.
What is the InChIKey of 6-[(3-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is PIPOGPXDKCDKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3/c19-15-5-3-4-14(8-15)10-22-17-9-18(22)13-21(12-17)11-16-6-1-2-7-20-16/h1-8,17-18H,9-13H2.
What are the key properties of 6-[(3-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane?
6-[(3-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 358.28 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 172901994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).