2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

C29H28N6O — CID 67328331

IUPAC2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESO=C1C2CN(Cc3ccccn3)CC1C(c1ccccn1)N(Cc1ccccn1)C2c1ccccn1
InChIInChI=1S/C29H28N6O/c36-29-23-19-34(17-21-9-1-5-13-30-21)20-24(29)28(26-12-4-8-16-33-26)35(18-22-10-2-6-14-31-22)27(23)25-11-3-7-15-32-25/h1-16,23-24,27-28H,17-20H2
InChIKeyUVGNTJVSXVNKKX-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.88
Rot. Bonds6

About 2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 67328331) has the molecular formula C29H28N6O and a molecular weight of 476.58 g/mol. Its IUPAC name is 2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID67328331
Molecular FormulaC29H28N6O
Molecular Weight476.58 g/mol
Exact Mass476.23
IUPAC Name2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESO=C1C2CN(Cc3ccccn3)CC1C(c1ccccn1)N(Cc1ccccn1)C2c1ccccn1
InChIInChI=1S/C29H28N6O/c36-29-23-19-34(17-21-9-1-5-13-30-21)20-24(29)28(26-12-4-8-16-33-26)35(18-22-10-2-6-14-31-22)27(23)25-11-3-7-15-32-25/h1-16,23-24,27-28H,17-20H2
InChIKeyUVGNTJVSXVNKKX-UHFFFAOYSA-N
XLogP3.88
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 67328331) is 2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is O=C1C2CN(Cc3ccccn3)CC1C(c1ccccn1)N(Cc1ccccn1)C2c1ccccn1.
What is the InChIKey of 2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is UVGNTJVSXVNKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O/c36-29-23-19-34(17-21-9-1-5-13-30-21)20-24(29)28(26-12-4-8-16-33-26)35(18-22-10-2-6-14-31-22)27(23)25-11-3-7-15-32-25/h1-16,23-24,27-28H,17-20H2.
What are the key properties of 2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 476.58 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dipyridin-2-yl-3,7-bis(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 67328331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).