1-(18-ethyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one

C26H38N6O2 — CID 155993263

IUPAC1-(18-ethyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCCC(=O)N1CCC2CCCC(CN(C(=O)CCCn3cncn3)Cc3ccccc31)N2CC
InChIInChI=1S/C26H38N6O2/c1-3-25(33)32-16-14-22-10-7-11-23(31(22)4-2)18-29(17-21-9-5-6-12-24(21)32)26(34)13-8-15-30-20-27-19-28-30/h5-6,9,12,19-20,22-23H,3-4,7-8,10-11,13-18H2,1-2H3
InChIKeyLRDKUPWHKGPPLP-UHFFFAOYSA-N
MW466.63 g/mol
LogP3.48
Rot. Bonds6

About 1-(18-ethyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one

1-(18-ethyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 155993263) has the molecular formula C26H38N6O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-(18-ethyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(18-ethyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID155993263
Molecular FormulaC26H38N6O2
Molecular Weight466.63 g/mol
Exact Mass466.31
IUPAC Name1-(18-ethyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCCC(=O)N1CCC2CCCC(CN(C(=O)CCCn3cncn3)Cc3ccccc31)N2CC
InChIInChI=1S/C26H38N6O2/c1-3-25(33)32-16-14-22-10-7-11-23(31(22)4-2)18-29(17-21-9-5-6-12-24(21)32)26(34)13-8-15-30-20-27-19-28-30/h5-6,9,12,19-20,22-23H,3-4,7-8,10-11,13-18H2,1-2H3
InChIKeyLRDKUPWHKGPPLP-UHFFFAOYSA-N
XLogP3.48
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(18-ethyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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Related Compounds

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
1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110071457
1-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-18-ethyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071381
3-cyclohexyl-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one
CID 155993327
1-(18-methyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 175655563
1-[3-acetyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071399
1-[18-(3-methylbutyl)-3-(2-piperidin-1-ylacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 155993340
1-[18-(3-methylbutyl)-3-[2-(4-methylpiperazin-1-yl)acetyl]-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 155993339
2-methyl-1-(18-methyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)propan-1-one
CID 110071825
1-[18-(3-methylbutyl)-3-(2-methylpyrazole-3-carbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071534
1-[3-[2-(2-fluorophenyl)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 155993316
1-[3-(cyclohexanecarbonyl)-18-methyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071824

Frequently Asked Questions

What is the IUPAC name of 1-(18-ethyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-(18-ethyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one (CID 155993263) is 1-(18-ethyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(18-ethyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-(18-ethyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one is CCC(=O)N1CCC2CCCC(CN(C(=O)CCCn3cncn3)Cc3ccccc31)N2CC.
What is the InChIKey of 1-(18-ethyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is LRDKUPWHKGPPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O2/c1-3-25(33)32-16-14-22-10-7-11-23(31(22)4-2)18-29(17-21-9-5-6-12-24(21)32)26(34)13-8-15-30-20-27-19-28-30/h5-6,9,12,19-20,22-23H,3-4,7-8,10-11,13-18H2,1-2H3.
What are the key properties of 1-(18-ethyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
1-(18-ethyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 466.63 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(18-ethyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 155993263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).