1-[2-[2-(3-methylbutanoyl)-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]pyrimidin-2-one

C28H34N6O3 — CID 110063914

IUPAC1-[2-[2-(3-methylbutanoyl)-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]pyrimidin-2-one
SMILESCC(C)CC(=O)N1CCCN(c2ccccn2)CCN(C(=O)Cn2cccnc2=O)Cc2ccccc21
InChIInChI=1S/C28H34N6O3/c1-22(2)19-26(35)34-16-8-15-31(25-11-5-6-12-29-25)17-18-32(20-23-9-3-4-10-24(23)34)27(36)21-33-14-7-13-30-28(33)37/h3-7,9-14,22H,8,15-21H2,1-2H3
InChIKeyUMNSPDOFVOATDN-UHFFFAOYSA-N
MW502.62 g/mol
LogP2.96
Rot. Bonds5

About 1-[2-[2-(3-methylbutanoyl)-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]pyrimidin-2-one

1-[2-[2-(3-methylbutanoyl)-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]pyrimidin-2-one (PubChem CID 110063914) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 1-[2-[2-(3-methylbutanoyl)-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[2-(3-methylbutanoyl)-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]pyrimidin-2-one
PubChem CID110063914
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name1-[2-[2-(3-methylbutanoyl)-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]pyrimidin-2-one
SMILESCC(C)CC(=O)N1CCCN(c2ccccn2)CCN(C(=O)Cn2cccnc2=O)Cc2ccccc21
InChIInChI=1S/C28H34N6O3/c1-22(2)19-26(35)34-16-8-15-31(25-11-5-6-12-29-25)17-18-32(20-23-9-3-4-10-24(23)34)27(36)21-33-14-7-13-30-28(33)37/h3-7,9-14,22H,8,15-21H2,1-2H3
InChIKeyUMNSPDOFVOATDN-UHFFFAOYSA-N
XLogP2.96
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[2-(3-methylbutanoyl)-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]pyrimidin-2-one with MolForge

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Related Compounds

3-methyl-1-[6-(2-methylpropyl)-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
CID 155991571
3-methyl-1-[9-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
CID 133071006
3-methyl-1-[9-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoyl]-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
CID 110063917
1-[2-[2-(3-methylbutanoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]-2-oxoethyl]pyrrolidin-2-one
CID 133067744
3-methyl-1-[6-(2-methylpropyl)-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
CID 155991527
3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 133068338
1,6-dimethyl-3-[6-methyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyridin-2-one
CID 133070677
3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 110074411
1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 110064507
1-[9-[(3,4-dimethoxyphenyl)methyl]-6-pyrimidin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 110065044
1-[9-(5-chloropyridine-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 155990156
1-[10-(cyclohexanecarbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133066044

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-methylbutanoyl)-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]pyrimidin-2-one?
The IUPAC name of 1-[2-[2-(3-methylbutanoyl)-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]pyrimidin-2-one (CID 110063914) is 1-[2-[2-(3-methylbutanoyl)-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]pyrimidin-2-one.
What is the SMILES notation for 1-[2-[2-(3-methylbutanoyl)-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]pyrimidin-2-one?
The canonical SMILES for 1-[2-[2-(3-methylbutanoyl)-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]pyrimidin-2-one is CC(C)CC(=O)N1CCCN(c2ccccn2)CCN(C(=O)Cn2cccnc2=O)Cc2ccccc21.
What is the InChIKey of 1-[2-[2-(3-methylbutanoyl)-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]pyrimidin-2-one?
The InChIKey is UMNSPDOFVOATDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-22(2)19-26(35)34-16-8-15-31(25-11-5-6-12-29-25)17-18-32(20-23-9-3-4-10-24(23)34)27(36)21-33-14-7-13-30-28(33)37/h3-7,9-14,22H,8,15-21H2,1-2H3.
What are the key properties of 1-[2-[2-(3-methylbutanoyl)-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]pyrimidin-2-one?
1-[2-[2-(3-methylbutanoyl)-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]pyrimidin-2-one has a molecular weight of 502.62 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-methylbutanoyl)-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]pyrimidin-2-one is sourced from PubChem (CID 110063914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).