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

C26H37N5O2 — CID 175655563

IUPAC1-(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
SMILESCCC(=O)N1CCC2CCCC(CN(C(=O)CCc3ccnn3C)Cc3ccccc31)N2C
InChIInChI=1S/C26H37N5O2/c1-4-25(32)31-17-15-21-9-7-10-23(28(21)2)19-30(18-20-8-5-6-11-24(20)31)26(33)13-12-22-14-16-27-29(22)3/h5-6,8,11,14,16,21,23H,4,7,9-10,12-13,15,17-19H2,1-3H3
InChIKeyAHOUMIJNYHHSBK-UHFFFAOYSA-N
MW451.62 g/mol
LogP3.38
Rot. Bonds4

About 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

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 (PubChem CID 175655563) has the molecular formula C26H37N5O2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID175655563
Molecular FormulaC26H37N5O2
Molecular Weight451.62 g/mol
Exact Mass451.29
IUPAC Name1-(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
SMILESCCC(=O)N1CCC2CCCC(CN(C(=O)CCc3ccnn3C)Cc3ccccc31)N2C
InChIInChI=1S/C26H37N5O2/c1-4-25(32)31-17-15-21-9-7-10-23(28(21)2)19-30(18-20-8-5-6-11-24(20)31)26(33)13-12-22-14-16-27-29(22)3/h5-6,8,11,14,16,21,23H,4,7,9-10,12-13,15,17-19H2,1-3H3
InChIKeyAHOUMIJNYHHSBK-UHFFFAOYSA-N
XLogP3.38
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N1CCC2CCCC(CN(C(=O)CCc3ccnn3C)Cc3ccccc31)N2C.
What is the InChIKey of 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?
The InChIKey is AHOUMIJNYHHSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O2/c1-4-25(32)31-17-15-21-9-7-10-23(28(21)2)19-30(18-20-8-5-6-11-24(20)31)26(33)13-12-22-14-16-27-29(22)3/h5-6,8,11,14,16,21,23H,4,7,9-10,12-13,15,17-19H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 451.62 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175655563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).