1-[11-propanoyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one

C31H40N6O2 — CID 110071390

About 1-[11-propanoyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one

1-[11-propanoyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one (PubChem CID 110071390) has the molecular formula C31H40N6O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 1-[11-propanoyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one.

Molecular Properties

• Compound Name: 1-[11-propanoyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one
• PubChem CID: 110071390
• Molecular Formula: C31H40N6O2
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.32
• IUPAC Name: 1-[11-propanoyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one
• SMILES: CCC(=O)N1CCC2CCCC(CN(C(=O)CCCn3cccn3)Cc3ccccc31)N2Cc1ccncc1
• InChI: InChI=1S/C31H40N6O2/c1-2-30(38)36-21-15-27-9-5-10-28(37(27)22-25-13-17-32-18-14-25)24-34(23-26-8-3-4-11-29(26)36)31(39)12-6-19-35-20-7-16-33-35/h3-4,7-8,11,13-14,16-18,20,27-28H,2,5-6,9-10,12,15,19,21-24H2,1H3
• InChIKey: MICNAAQUMCYRIV-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 74.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[11-propanoyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one?

The IUPAC name of 1-[11-propanoyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one (CID 110071390) is 1-[11-propanoyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one.

What is the SMILES notation for 1-[11-propanoyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one?

The canonical SMILES for 1-[11-propanoyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one is CCC(=O)N1CCC2CCCC(CN(C(=O)CCCn3cccn3)Cc3ccccc31)N2Cc1ccncc1.

What is the InChIKey of 1-[11-propanoyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one?

The InChIKey is MICNAAQUMCYRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O2/c1-2-30(38)36-21-15-27-9-5-10-28(37(27)22-25-13-17-32-18-14-25)24-34(23-26-8-3-4-11-29(26)36)31(39)12-6-19-35-20-7-16-33-35/h3-4,7-8,11,13-14,16-18,20,27-28H,2,5-6,9-10,12,15,19,21-24H2,1H3.

What are the key properties of 1-[11-propanoyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one?

1-[11-propanoyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one has a molecular weight of 528.70 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[11-propanoyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 110071390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).