1,5-diacetyl-3,7-dimethyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one

C24H27N3O3 — CID 59986830

IUPAC1,5-diacetyl-3,7-dimethyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one
SMILESCC(=O)C12CC(C)CC(C(C)=O)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
InChIInChI=1S/C24H27N3O3/c1-15-13-23(16(2)28)20(18-9-5-7-11-25-18)27(4)21(19-10-6-8-12-26-19)24(14-15,17(3)29)22(23)30/h5-12,15,20-21H,13-14H2,1-4H3
InChIKeyQMPCGHGKDFDEON-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.35
Rot. Bonds4

About 1,5-diacetyl-3,7-dimethyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one

1,5-diacetyl-3,7-dimethyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one (PubChem CID 59986830) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1,5-diacetyl-3,7-dimethyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name1,5-diacetyl-3,7-dimethyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one
PubChem CID59986830
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name1,5-diacetyl-3,7-dimethyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one
SMILESCC(=O)C12CC(C)CC(C(C)=O)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
InChIInChI=1S/C24H27N3O3/c1-15-13-23(16(2)28)20(18-9-5-7-11-25-18)27(4)21(19-10-6-8-12-26-19)24(14-15,17(3)29)22(23)30/h5-12,15,20-21H,13-14H2,1-4H3
InChIKeyQMPCGHGKDFDEON-UHFFFAOYSA-N
XLogP3.35
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-diacetyl-3,7-dimethyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 1,5-diacetyl-3,7-dimethyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one (CID 59986830) is 1,5-diacetyl-3,7-dimethyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 1,5-diacetyl-3,7-dimethyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 1,5-diacetyl-3,7-dimethyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one is CC(=O)C12CC(C)CC(C(C)=O)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1.
What is the InChIKey of 1,5-diacetyl-3,7-dimethyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is QMPCGHGKDFDEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-15-13-23(16(2)28)20(18-9-5-7-11-25-18)27(4)21(19-10-6-8-12-26-19)24(14-15,17(3)29)22(23)30/h5-12,15,20-21H,13-14H2,1-4H3.
What are the key properties of 1,5-diacetyl-3,7-dimethyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one?
1,5-diacetyl-3,7-dimethyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 405.50 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diacetyl-3,7-dimethyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 59986830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).