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

C23H35N3O2 — CID 110071825

IUPAC2-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
SMILESCCC(=O)N1CCC2CCCC(CN(C(=O)C(C)C)Cc3ccccc31)N2C
InChIInChI=1S/C23H35N3O2/c1-5-22(27)26-14-13-19-10-8-11-20(24(19)4)16-25(23(28)17(2)3)15-18-9-6-7-12-21(18)26/h6-7,9,12,17,19-20H,5,8,10-11,13-16H2,1-4H3
InChIKeyVXKTYVIEKRVPRO-UHFFFAOYSA-N
MW385.55 g/mol
LogP3.67
Rot. Bonds2

About 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

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 (PubChem CID 110071825) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID110071825
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name2-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
SMILESCCC(=O)N1CCC2CCCC(CN(C(=O)C(C)C)Cc3ccccc31)N2C
InChIInChI=1S/C23H35N3O2/c1-5-22(27)26-14-13-19-10-8-11-20(24(19)4)16-25(23(28)17(2)3)15-18-9-6-7-12-21(18)26/h6-7,9,12,17,19-20H,5,8,10-11,13-16H2,1-4H3
InChIKeyVXKTYVIEKRVPRO-UHFFFAOYSA-N
XLogP3.67
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
1-[3-[2-(2-methoxyphenoxy)acetyl]-18-methyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071747
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-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
3-(3-fluorophenoxy)-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 110071750
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-methyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)propan-1-one
CID 110071571
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-[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-[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-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071535

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N1CCC2CCCC(CN(C(=O)C(C)C)Cc3ccccc31)N2C.
What is the InChIKey of 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?
The InChIKey is VXKTYVIEKRVPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-5-22(27)26-14-13-19-10-8-11-20(24(19)4)16-25(23(28)17(2)3)15-18-9-6-7-12-21(18)26/h6-7,9,12,17,19-20H,5,8,10-11,13-16H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 385.55 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110071825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).