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

C32H51N3O2 — CID 155993327

IUPAC3-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
SMILESCCC(=O)N1CCC2CCCC(CN(C(=O)CCC3CCCCC3)Cc3ccccc31)N2CCC(C)C
InChIInChI=1S/C32H51N3O2/c1-4-31(36)35-22-20-28-14-10-15-29(34(28)21-19-25(2)3)24-33(23-27-13-8-9-16-30(27)35)32(37)18-17-26-11-6-5-7-12-26/h8-9,13,16,25-26,28-29H,4-7,10-12,14-15,17-24H2,1-3H3
InChIKeyFYVINBHIPQQANP-UHFFFAOYSA-N
MW509.78 g/mol
LogP6.79
Rot. Bonds7

About 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

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 (PubChem CID 155993327) has the molecular formula C32H51N3O2 and a molecular weight of 509.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID155993327
Molecular FormulaC32H51N3O2
Molecular Weight509.78 g/mol
Exact Mass509.40
IUPAC Name3-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
SMILESCCC(=O)N1CCC2CCCC(CN(C(=O)CCC3CCCCC3)Cc3ccccc31)N2CCC(C)C
InChIInChI=1S/C32H51N3O2/c1-4-31(36)35-22-20-28-14-10-15-29(34(28)21-19-25(2)3)24-33(23-27-13-8-9-16-30(27)35)32(37)18-17-26-11-6-5-7-12-26/h8-9,13,16,25-26,28-29H,4-7,10-12,14-15,17-24H2,1-3H3
InChIKeyFYVINBHIPQQANP-UHFFFAOYSA-N
XLogP6.79
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.78
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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-[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
3-(3-fluorophenoxy)-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 155993308
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
2-(2-fluorophenyl)-2-methyl-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 110071540
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
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-(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-(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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N1CCC2CCCC(CN(C(=O)CCC3CCCCC3)Cc3ccccc31)N2CCC(C)C.
What is the InChIKey of 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?
The InChIKey is FYVINBHIPQQANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N3O2/c1-4-31(36)35-22-20-28-14-10-15-29(34(28)21-19-25(2)3)24-33(23-27-13-8-9-16-30(27)35)32(37)18-17-26-11-6-5-7-12-26/h8-9,13,16,25-26,28-29H,4-7,10-12,14-15,17-24H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 509.78 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155993327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).