3,3-diphenyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one

C27H28N2O2 — CID 121186525

IUPAC3,3-diphenyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESO=C(CC(c1ccccc1)c1ccccc1)N1C2CCC1CC(Oc1ccncc1)C2
InChIInChI=1S/C27H28N2O2/c30-27(19-26(20-7-3-1-4-8-20)21-9-5-2-6-10-21)29-22-11-12-23(29)18-25(17-22)31-24-13-15-28-16-14-24/h1-10,13-16,22-23,25-26H,11-12,17-19H2
InChIKeyGBIIFAJNMKHJIC-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.20
Rot. Bonds6

About 3,3-diphenyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one

3,3-diphenyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one (PubChem CID 121186525) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3,3-diphenyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one.

Molecular Properties

Compound Name3,3-diphenyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
PubChem CID121186525
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name3,3-diphenyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESO=C(CC(c1ccccc1)c1ccccc1)N1C2CCC1CC(Oc1ccncc1)C2
InChIInChI=1S/C27H28N2O2/c30-27(19-26(20-7-3-1-4-8-20)21-9-5-2-6-10-21)29-22-11-12-23(29)18-25(17-22)31-24-13-15-28-16-14-24/h1-10,13-16,22-23,25-26H,11-12,17-19H2
InChIKeyGBIIFAJNMKHJIC-UHFFFAOYSA-N
XLogP5.20
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-diphenyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The IUPAC name of 3,3-diphenyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one (CID 121186525) is 3,3-diphenyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one.
What is the SMILES notation for 3,3-diphenyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The canonical SMILES for 3,3-diphenyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one is O=C(CC(c1ccccc1)c1ccccc1)N1C2CCC1CC(Oc1ccncc1)C2.
What is the InChIKey of 3,3-diphenyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The InChIKey is GBIIFAJNMKHJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c30-27(19-26(20-7-3-1-4-8-20)21-9-5-2-6-10-21)29-22-11-12-23(29)18-25(17-22)31-24-13-15-28-16-14-24/h1-10,13-16,22-23,25-26H,11-12,17-19H2.
What are the key properties of 3,3-diphenyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
3,3-diphenyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one has a molecular weight of 412.53 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one is sourced from PubChem (CID 121186525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).