3-[4-(3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl)-3,5-dimethylpyrazol-1-yl]propanoic acid

C26H26N4O3 — CID 121240804

IUPAC3-[4-(3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl)-3,5-dimethylpyrazol-1-yl]propanoic acid
SMILESCc1nn(CCC(=O)O)c(C)c1C1CC(=O)Nc2cccc3c2c1cn3Cc1ccccc1
InChIInChI=1S/C26H26N4O3/c1-16-25(17(2)30(28-16)12-11-24(32)33)19-13-23(31)27-21-9-6-10-22-26(21)20(19)15-29(22)14-18-7-4-3-5-8-18/h3-10,15,19H,11-14H2,1-2H3,(H,27,31)(H,32,33)
InChIKeyBPYZLOWHVXKYRI-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.45
Rot. Bonds6

About 3-[4-(3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl)-3,5-dimethylpyrazol-1-yl]propanoic acid

3-[4-(3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl)-3,5-dimethylpyrazol-1-yl]propanoic acid (PubChem CID 121240804) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[4-(3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl)-3,5-dimethylpyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl)-3,5-dimethylpyrazol-1-yl]propanoic acid
PubChem CID121240804
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3-[4-(3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl)-3,5-dimethylpyrazol-1-yl]propanoic acid
SMILESCc1nn(CCC(=O)O)c(C)c1C1CC(=O)Nc2cccc3c2c1cn3Cc1ccccc1
InChIInChI=1S/C26H26N4O3/c1-16-25(17(2)30(28-16)12-11-24(32)33)19-13-23(31)27-21-9-6-10-22-26(21)20(19)15-29(22)14-18-7-4-3-5-8-18/h3-10,15,19H,11-14H2,1-2H3,(H,27,31)(H,32,33)
InChIKeyBPYZLOWHVXKYRI-UHFFFAOYSA-N
XLogP4.45
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-(3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl)-3,5-dimethylpyrazol-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl)-3,5-dimethylpyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl)-3,5-dimethylpyrazol-1-yl]propanoic acid (CID 121240804) is 3-[4-(3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl)-3,5-dimethylpyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl)-3,5-dimethylpyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl)-3,5-dimethylpyrazol-1-yl]propanoic acid is Cc1nn(CCC(=O)O)c(C)c1C1CC(=O)Nc2cccc3c2c1cn3Cc1ccccc1.
What is the InChIKey of 3-[4-(3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl)-3,5-dimethylpyrazol-1-yl]propanoic acid?
The InChIKey is BPYZLOWHVXKYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-16-25(17(2)30(28-16)12-11-24(32)33)19-13-23(31)27-21-9-6-10-22-26(21)20(19)15-29(22)14-18-7-4-3-5-8-18/h3-10,15,19H,11-14H2,1-2H3,(H,27,31)(H,32,33).
What are the key properties of 3-[4-(3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl)-3,5-dimethylpyrazol-1-yl]propanoic acid?
3-[4-(3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl)-3,5-dimethylpyrazol-1-yl]propanoic acid has a molecular weight of 442.52 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl)-3,5-dimethylpyrazol-1-yl]propanoic acid is sourced from PubChem (CID 121240804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).