3-(4-methoxyphenyl)-8-[(3-pyridin-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane

C25H27N3O — CID 134787398

IUPAC3-(4-methoxyphenyl)-8-[(3-pyridin-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCOc1ccc(N2CC3CCC(C2)N3Cc2cccc(-c3cccnc3)c2)cc1
InChIInChI=1S/C25H27N3O/c1-29-25-11-9-22(10-12-25)27-17-23-7-8-24(18-27)28(23)16-19-4-2-5-20(14-19)21-6-3-13-26-15-21/h2-6,9-15,23-24H,7-8,16-18H2,1H3
InChIKeyMUEFEBWKXOOAOE-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.61
Rot. Bonds5

About 3-(4-methoxyphenyl)-8-[(3-pyridin-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane

3-(4-methoxyphenyl)-8-[(3-pyridin-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 134787398) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-8-[(3-pyridin-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-8-[(3-pyridin-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID134787398
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name3-(4-methoxyphenyl)-8-[(3-pyridin-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCOc1ccc(N2CC3CCC(C2)N3Cc2cccc(-c3cccnc3)c2)cc1
InChIInChI=1S/C25H27N3O/c1-29-25-11-9-22(10-12-25)27-17-23-7-8-24(18-27)28(23)16-19-4-2-5-20(14-19)21-6-3-13-26-15-21/h2-6,9-15,23-24H,7-8,16-18H2,1H3
InChIKeyMUEFEBWKXOOAOE-UHFFFAOYSA-N
XLogP4.61
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-8-[(3-pyridin-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-(4-methoxyphenyl)-8-[(3-pyridin-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane (CID 134787398) is 3-(4-methoxyphenyl)-8-[(3-pyridin-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(4-methoxyphenyl)-8-[(3-pyridin-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-(4-methoxyphenyl)-8-[(3-pyridin-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane is COc1ccc(N2CC3CCC(C2)N3Cc2cccc(-c3cccnc3)c2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-8-[(3-pyridin-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is MUEFEBWKXOOAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-29-25-11-9-22(10-12-25)27-17-23-7-8-24(18-27)28(23)16-19-4-2-5-20(14-19)21-6-3-13-26-15-21/h2-6,9-15,23-24H,7-8,16-18H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-8-[(3-pyridin-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane?
3-(4-methoxyphenyl)-8-[(3-pyridin-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 385.51 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-8-[(3-pyridin-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 134787398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).