2-(11,12-diethyl-10-methyl-4-azabicyclo[5.5.0]dodeca-1,3,9,11-tetraen-3-yl)-7-(3,4-dimethylpiperazin-1-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one

C31H41N5O — CID 123556311

IUPAC2-(11,12-diethyl-10-methyl-4-azabicyclo[5.5.0]dodeca-1,3,9,11-tetraen-3-yl)-7-(3,4-dimethylpiperazin-1-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCC1=C(CC)C2=CC(c3cc(=O)n4cc(N5CCN(C)C(C)C5)cc(C)c4n3)=NCCC2CC=C1C
InChIInChI=1S/C31H41N5O/c1-7-25-20(3)9-10-23-11-12-32-28(16-27(23)26(25)8-2)29-17-30(37)36-19-24(15-21(4)31(36)33-29)35-14-13-34(6)22(5)18-35/h9,15-17,19,22-23H,7-8,10-14,18H2,1-6H3
InChIKeyYOPPLTBJKKXVDL-UHFFFAOYSA-N
MW499.70 g/mol
LogP5.35
Rot. Bonds4

About 2-(11,12-diethyl-10-methyl-4-azabicyclo[5.5.0]dodeca-1,3,9,11-tetraen-3-yl)-7-(3,4-dimethylpiperazin-1-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one

2-(11,12-diethyl-10-methyl-4-azabicyclo[5.5.0]dodeca-1,3,9,11-tetraen-3-yl)-7-(3,4-dimethylpiperazin-1-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 123556311) has the molecular formula C31H41N5O and a molecular weight of 499.70 g/mol. Its IUPAC name is 2-(11,12-diethyl-10-methyl-4-azabicyclo[5.5.0]dodeca-1,3,9,11-tetraen-3-yl)-7-(3,4-dimethylpiperazin-1-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(11,12-diethyl-10-methyl-4-azabicyclo[5.5.0]dodeca-1,3,9,11-tetraen-3-yl)-7-(3,4-dimethylpiperazin-1-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID123556311
Molecular FormulaC31H41N5O
Molecular Weight499.70 g/mol
Exact Mass499.33
IUPAC Name2-(11,12-diethyl-10-methyl-4-azabicyclo[5.5.0]dodeca-1,3,9,11-tetraen-3-yl)-7-(3,4-dimethylpiperazin-1-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCC1=C(CC)C2=CC(c3cc(=O)n4cc(N5CCN(C)C(C)C5)cc(C)c4n3)=NCCC2CC=C1C
InChIInChI=1S/C31H41N5O/c1-7-25-20(3)9-10-23-11-12-32-28(16-27(23)26(25)8-2)29-17-30(37)36-19-24(15-21(4)31(36)33-29)35-14-13-34(6)22(5)18-35/h9,15-17,19,22-23H,7-8,10-14,18H2,1-6H3
InChIKeyYOPPLTBJKKXVDL-UHFFFAOYSA-N
XLogP5.35
TPSA53.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(11,12-diethyl-10-methyl-4-azabicyclo[5.5.0]dodeca-1,3,9,11-tetraen-3-yl)-7-(3,4-dimethylpiperazin-1-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(11,12-diethyl-10-methyl-4-azabicyclo[5.5.0]dodeca-1,3,9,11-tetraen-3-yl)-7-(3,4-dimethylpiperazin-1-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(11,12-diethyl-10-methyl-4-azabicyclo[5.5.0]dodeca-1,3,9,11-tetraen-3-yl)-7-(3,4-dimethylpiperazin-1-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 123556311) is 2-(11,12-diethyl-10-methyl-4-azabicyclo[5.5.0]dodeca-1,3,9,11-tetraen-3-yl)-7-(3,4-dimethylpiperazin-1-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(11,12-diethyl-10-methyl-4-azabicyclo[5.5.0]dodeca-1,3,9,11-tetraen-3-yl)-7-(3,4-dimethylpiperazin-1-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(11,12-diethyl-10-methyl-4-azabicyclo[5.5.0]dodeca-1,3,9,11-tetraen-3-yl)-7-(3,4-dimethylpiperazin-1-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one is CCC1=C(CC)C2=CC(c3cc(=O)n4cc(N5CCN(C)C(C)C5)cc(C)c4n3)=NCCC2CC=C1C.
What is the InChIKey of 2-(11,12-diethyl-10-methyl-4-azabicyclo[5.5.0]dodeca-1,3,9,11-tetraen-3-yl)-7-(3,4-dimethylpiperazin-1-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YOPPLTBJKKXVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O/c1-7-25-20(3)9-10-23-11-12-32-28(16-27(23)26(25)8-2)29-17-30(37)36-19-24(15-21(4)31(36)33-29)35-14-13-34(6)22(5)18-35/h9,15-17,19,22-23H,7-8,10-14,18H2,1-6H3.
What are the key properties of 2-(11,12-diethyl-10-methyl-4-azabicyclo[5.5.0]dodeca-1,3,9,11-tetraen-3-yl)-7-(3,4-dimethylpiperazin-1-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
2-(11,12-diethyl-10-methyl-4-azabicyclo[5.5.0]dodeca-1,3,9,11-tetraen-3-yl)-7-(3,4-dimethylpiperazin-1-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 499.70 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11,12-diethyl-10-methyl-4-azabicyclo[5.5.0]dodeca-1,3,9,11-tetraen-3-yl)-7-(3,4-dimethylpiperazin-1-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 123556311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).