1,7-diacetyl-4,9-dimethyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one

C25H30N4O3 — CID 59917568

IUPAC1,7-diacetyl-4,9-dimethyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one
SMILESCC(=O)C12CCN(C)CCC(C(C)=O)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
InChIInChI=1S/C25H30N4O3/c1-17(30)24-11-15-28(3)16-12-25(18(2)31,23(24)32)22(20-10-6-8-14-27-20)29(4)21(24)19-9-5-7-13-26-19/h5-10,13-14,21-22H,11-12,15-16H2,1-4H3
InChIKeyHCKMKYSVBHGLTJ-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.65
Rot. Bonds4

About 1,7-diacetyl-4,9-dimethyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one

1,7-diacetyl-4,9-dimethyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one (PubChem CID 59917568) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1,7-diacetyl-4,9-dimethyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one.

Molecular Properties

Compound Name1,7-diacetyl-4,9-dimethyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one
PubChem CID59917568
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name1,7-diacetyl-4,9-dimethyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one
SMILESCC(=O)C12CCN(C)CCC(C(C)=O)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
InChIInChI=1S/C25H30N4O3/c1-17(30)24-11-15-28(3)16-12-25(18(2)31,23(24)32)22(20-10-6-8-14-27-20)29(4)21(24)19-9-5-7-13-26-19/h5-10,13-14,21-22H,11-12,15-16H2,1-4H3
InChIKeyHCKMKYSVBHGLTJ-UHFFFAOYSA-N
XLogP2.65
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1,7-diacetyl-4,9-dimethyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one?
The IUPAC name of 1,7-diacetyl-4,9-dimethyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one (CID 59917568) is 1,7-diacetyl-4,9-dimethyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one.
What is the SMILES notation for 1,7-diacetyl-4,9-dimethyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one?
The canonical SMILES for 1,7-diacetyl-4,9-dimethyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one is CC(=O)C12CCN(C)CCC(C(C)=O)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1.
What is the InChIKey of 1,7-diacetyl-4,9-dimethyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one?
The InChIKey is HCKMKYSVBHGLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-17(30)24-11-15-28(3)16-12-25(18(2)31,23(24)32)22(20-10-6-8-14-27-20)29(4)21(24)19-9-5-7-13-26-19/h5-10,13-14,21-22H,11-12,15-16H2,1-4H3.
What are the key properties of 1,7-diacetyl-4,9-dimethyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one?
1,7-diacetyl-4,9-dimethyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one has a molecular weight of 434.54 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diacetyl-4,9-dimethyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one is sourced from PubChem (CID 59917568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).