3-(6-hydroxy-2-methyl-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)propanoic acid

C18H32N2O3 — CID 50998293

IUPAC3-(6-hydroxy-2-methyl-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)propanoic acid
SMILESCCCC12CN3CC(CCC)(CN(C1)C3(C)CCC(=O)O)C2O
InChIInChI=1S/C18H32N2O3/c1-4-7-17-10-19-12-18(8-5-2,15(17)23)13-20(11-17)16(19,3)9-6-14(21)22/h15,23H,4-13H2,1-3H3,(H,21,22)
InChIKeyNHSBGDDLYPUMLG-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.15
Rot. Bonds7

About 3-(6-hydroxy-2-methyl-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)propanoic acid

3-(6-hydroxy-2-methyl-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)propanoic acid (PubChem CID 50998293) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is 3-(6-hydroxy-2-methyl-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-hydroxy-2-methyl-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)propanoic acid
PubChem CID50998293
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Name3-(6-hydroxy-2-methyl-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)propanoic acid
SMILESCCCC12CN3CC(CCC)(CN(C1)C3(C)CCC(=O)O)C2O
InChIInChI=1S/C18H32N2O3/c1-4-7-17-10-19-12-18(8-5-2,15(17)23)13-20(11-17)16(19,3)9-6-14(21)22/h15,23H,4-13H2,1-3H3,(H,21,22)
InChIKeyNHSBGDDLYPUMLG-UHFFFAOYSA-N
XLogP2.15
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-2-methyl-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)propanoic acid?
The IUPAC name of 3-(6-hydroxy-2-methyl-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)propanoic acid (CID 50998293) is 3-(6-hydroxy-2-methyl-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)propanoic acid.
What is the SMILES notation for 3-(6-hydroxy-2-methyl-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)propanoic acid?
The canonical SMILES for 3-(6-hydroxy-2-methyl-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)propanoic acid is CCCC12CN3CC(CCC)(CN(C1)C3(C)CCC(=O)O)C2O.
What is the InChIKey of 3-(6-hydroxy-2-methyl-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)propanoic acid?
The InChIKey is NHSBGDDLYPUMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-4-7-17-10-19-12-18(8-5-2,15(17)23)13-20(11-17)16(19,3)9-6-14(21)22/h15,23H,4-13H2,1-3H3,(H,21,22).
What are the key properties of 3-(6-hydroxy-2-methyl-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)propanoic acid?
3-(6-hydroxy-2-methyl-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)propanoic acid has a molecular weight of 324.47 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-2-methyl-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)propanoic acid is sourced from PubChem (CID 50998293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).