2-(2,4-dihydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

C18H24N2O3 — CID 752758

IUPAC2-(2,4-dihydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCC12CN3CC(C)(CN(C1)C3c1ccc(O)cc1O)C2=O
InChIInChI=1S/C18H24N2O3/c1-3-6-18-10-19-8-17(2,16(18)23)9-20(11-18)15(19)13-5-4-12(21)7-14(13)22/h4-5,7,15,21-22H,3,6,8-11H2,1-2H3
InChIKeyQIWUZRLMUZFCGZ-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.10
Rot. Bonds3

About 2-(2,4-dihydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

2-(2,4-dihydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 752758) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-(2,4-dihydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-(2,4-dihydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID752758
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-(2,4-dihydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCC12CN3CC(C)(CN(C1)C3c1ccc(O)cc1O)C2=O
InChIInChI=1S/C18H24N2O3/c1-3-6-18-10-19-8-17(2,16(18)23)9-20(11-18)15(19)13-5-4-12(21)7-14(13)22/h4-5,7,15,21-22H,3,6,8-11H2,1-2H3
InChIKeyQIWUZRLMUZFCGZ-UHFFFAOYSA-N
XLogP2.10
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dihydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-(2,4-dihydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 752758) is 2-(2,4-dihydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-(2,4-dihydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-(2,4-dihydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is CCCC12CN3CC(C)(CN(C1)C3c1ccc(O)cc1O)C2=O.
What is the InChIKey of 2-(2,4-dihydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is QIWUZRLMUZFCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-3-6-18-10-19-8-17(2,16(18)23)9-20(11-18)15(19)13-5-4-12(21)7-14(13)22/h4-5,7,15,21-22H,3,6,8-11H2,1-2H3.
What are the key properties of 2-(2,4-dihydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
2-(2,4-dihydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 316.40 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dihydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 752758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).