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

C27H38N4O3 — CID 110071381

IUPAC1-[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
SMILESCCC(=O)N1CCC2CCCC(CN(C(=O)Cc3c(C)noc3C)Cc3ccccc31)N2CC
InChIInChI=1S/C27H38N4O3/c1-5-26(32)31-15-14-22-11-9-12-23(30(22)6-2)18-29(17-21-10-7-8-13-25(21)31)27(33)16-24-19(3)28-34-20(24)4/h7-8,10,13,22-23H,5-6,9,11-12,14-18H2,1-4H3
InChIKeyQANPZYBGBZMYEE-UHFFFAOYSA-N
MW466.63 g/mol
LogP4.25
Rot. Bonds4

About 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

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 (PubChem CID 110071381) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID110071381
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Name1-[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
SMILESCCC(=O)N1CCC2CCCC(CN(C(=O)Cc3c(C)noc3C)Cc3ccccc31)N2CC
InChIInChI=1S/C27H38N4O3/c1-5-26(32)31-15-14-22-11-9-12-23(30(22)6-2)18-29(17-21-10-7-8-13-25(21)31)27(33)16-24-19(3)28-34-20(24)4/h7-8,10,13,22-23H,5-6,9,11-12,14-18H2,1-4H3
InChIKeyQANPZYBGBZMYEE-UHFFFAOYSA-N
XLogP4.25
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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-[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-(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
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-methylpyrazole-3-carbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071534
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-[2-(2-methoxyphenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 155993306
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-[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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N1CCC2CCCC(CN(C(=O)Cc3c(C)noc3C)Cc3ccccc31)N2CC.
What is the InChIKey of 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?
The InChIKey is QANPZYBGBZMYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-5-26(32)31-15-14-22-11-9-12-23(30(22)6-2)18-29(17-21-10-7-8-13-25(21)31)27(33)16-24-19(3)28-34-20(24)4/h7-8,10,13,22-23H,5-6,9,11-12,14-18H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 466.63 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110071381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).