cyclohexyl-[15-methyl-6-propan-2-yl-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone

C29H40N4O2 — CID 133073042

About cyclohexyl-[15-methyl-6-propan-2-yl-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone

cyclohexyl-[15-methyl-6-propan-2-yl-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone (PubChem CID 133073042) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is cyclohexyl-[15-methyl-6-propan-2-yl-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone.

Molecular Properties

• Compound Name: cyclohexyl-[15-methyl-6-propan-2-yl-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone
• PubChem CID: 133073042
• Molecular Formula: C29H40N4O2
• Molecular Weight: 476.67 g/mol
• Exact Mass: 476.32
• IUPAC Name: cyclohexyl-[15-methyl-6-propan-2-yl-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone
• SMILES: Cc1cccc2c1N(C(=O)C1CCCCC1)CCCN(C(C)C)CCN(C(=O)c1cccnc1)C2
• InChI: InChI=1S/C29H40N4O2/c1-22(2)31-16-9-17-33(29(35)24-11-5-4-6-12-24)27-23(3)10-7-13-26(27)21-32(19-18-31)28(34)25-14-8-15-30-20-25/h7-8,10,13-15,20,22,24H,4-6,9,11-12,16-19,21H2,1-3H3
• InChIKey: BILKLATUAHQSQB-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 56.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.67
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[15-methyl-6-propan-2-yl-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone?

The IUPAC name of cyclohexyl-[15-methyl-6-propan-2-yl-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone (CID 133073042) is cyclohexyl-[15-methyl-6-propan-2-yl-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone.

What is the SMILES notation for cyclohexyl-[15-methyl-6-propan-2-yl-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone?

The canonical SMILES for cyclohexyl-[15-methyl-6-propan-2-yl-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone is Cc1cccc2c1N(C(=O)C1CCCCC1)CCCN(C(C)C)CCN(C(=O)c1cccnc1)C2.

What is the InChIKey of cyclohexyl-[15-methyl-6-propan-2-yl-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone?

The InChIKey is BILKLATUAHQSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-22(2)31-16-9-17-33(29(35)24-11-5-4-6-12-24)27-23(3)10-7-13-26(27)21-32(19-18-31)28(34)25-14-8-15-30-20-25/h7-8,10,13-15,20,22,24H,4-6,9,11-12,16-19,21H2,1-3H3.

What are the key properties of cyclohexyl-[15-methyl-6-propan-2-yl-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone?

cyclohexyl-[15-methyl-6-propan-2-yl-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone has a molecular weight of 476.67 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[15-methyl-6-propan-2-yl-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone is sourced from PubChem (CID 133073042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).