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

C31H42N6O2 — CID 133071006

About 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

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 (PubChem CID 133071006) has the molecular formula C31H42N6O2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 133071006
• Molecular Formula: C31H42N6O2
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.34
• IUPAC Name: 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
• SMILES: CC(C)CC(=O)N1CCCN(c2ccccn2)CCN(C(=O)c2cc(CC(C)C)nn2C)Cc2ccccc21
• InChI: InChI=1S/C31H42N6O2/c1-23(2)19-26-21-28(34(5)33-26)31(39)36-18-17-35(29-13-8-9-14-32-29)15-10-16-37(30(38)20-24(3)4)27-12-7-6-11-25(27)22-36/h6-9,11-14,21,23-24H,10,15-20,22H2,1-5H3
• InChIKey: QLAMIBRXTWELLD-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 74.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)CC(=O)N1CCCN(c2ccccn2)CCN(C(=O)c2cc(CC(C)C)nn2C)Cc2ccccc21.

What is the InChIKey of 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?

The InChIKey is QLAMIBRXTWELLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O2/c1-23(2)19-26-21-28(34(5)33-26)31(39)36-18-17-35(29-13-8-9-14-32-29)15-10-16-37(30(38)20-24(3)4)27-12-7-6-11-25(27)22-36/h6-9,11-14,21,23-24H,10,15-20,22H2,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 530.72 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 133071006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).