1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one

C30H39N7O2 — CID 155993228

About 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one

1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one (PubChem CID 155993228) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
• PubChem CID: 155993228
• Molecular Formula: C30H39N7O2
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.32
• IUPAC Name: 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
• SMILES: CC(=O)N1CCC2CCCC(CN(C(=O)CCn3nc(C)nc3C)Cc3ccccc31)N2Cc1ccccn1
• InChI: InChI=1S/C30H39N7O2/c1-22-32-23(2)37(33-22)18-15-30(39)34-19-25-9-4-5-13-29(25)35(24(3)38)17-14-27-11-8-12-28(21-34)36(27)20-26-10-6-7-16-31-26/h4-7,9-10,13,16,27-28H,8,11-12,14-15,17-21H2,1-3H3
• InChIKey: KMZUETDTSFIFET-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 87.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one?

The IUPAC name of 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one (CID 155993228) is 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one?

The canonical SMILES for 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one is CC(=O)N1CCC2CCCC(CN(C(=O)CCn3nc(C)nc3C)Cc3ccccc31)N2Cc1ccccn1.

What is the InChIKey of 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one?

The InChIKey is KMZUETDTSFIFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O2/c1-22-32-23(2)37(33-22)18-15-30(39)34-19-25-9-4-5-13-29(25)35(24(3)38)17-14-27-11-8-12-28(21-34)36(27)20-26-10-6-7-16-31-26/h4-7,9-10,13,16,27-28H,8,11-12,14-15,17-21H2,1-3H3.

What are the key properties of 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one?

1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 529.69 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 155993228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).