1-[3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-3,3-dimethylpentane-1,2-dione

C24H34N2O6 — CID 78143329

IUPAC1-[3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-3,3-dimethylpentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1C2CCCC1C(=O)N(CCOc1ccc(OC)c(OC)c1)C2
InChIInChI=1S/C24H34N2O6/c1-6-24(2,3)21(27)23(29)26-16-8-7-9-18(26)22(28)25(15-16)12-13-32-17-10-11-19(30-4)20(14-17)31-5/h10-11,14,16,18H,6-9,12-13,15H2,1-5H3
InChIKeyPOVVLGCQQHCXKS-UHFFFAOYSA-N
MW446.54 g/mol
LogP2.68
Rot. Bonds9

About 1-[3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-3,3-dimethylpentane-1,2-dione

1-[3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-3,3-dimethylpentane-1,2-dione (PubChem CID 78143329) has the molecular formula C24H34N2O6 and a molecular weight of 446.54 g/mol. Its IUPAC name is 1-[3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-3,3-dimethylpentane-1,2-dione.

Molecular Properties

Compound Name1-[3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-3,3-dimethylpentane-1,2-dione
PubChem CID78143329
Molecular FormulaC24H34N2O6
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Name1-[3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-3,3-dimethylpentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1C2CCCC1C(=O)N(CCOc1ccc(OC)c(OC)c1)C2
InChIInChI=1S/C24H34N2O6/c1-6-24(2,3)21(27)23(29)26-16-8-7-9-18(26)22(28)25(15-16)12-13-32-17-10-11-19(30-4)20(14-17)31-5/h10-11,14,16,18H,6-9,12-13,15H2,1-5H3
InChIKeyPOVVLGCQQHCXKS-UHFFFAOYSA-N
XLogP2.68
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-3,3-dimethylpentane-1,2-dione?
The IUPAC name of 1-[3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-3,3-dimethylpentane-1,2-dione (CID 78143329) is 1-[3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-3,3-dimethylpentane-1,2-dione.
What is the SMILES notation for 1-[3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-3,3-dimethylpentane-1,2-dione?
The canonical SMILES for 1-[3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-3,3-dimethylpentane-1,2-dione is CCC(C)(C)C(=O)C(=O)N1C2CCCC1C(=O)N(CCOc1ccc(OC)c(OC)c1)C2.
What is the InChIKey of 1-[3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-3,3-dimethylpentane-1,2-dione?
The InChIKey is POVVLGCQQHCXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O6/c1-6-24(2,3)21(27)23(29)26-16-8-7-9-18(26)22(28)25(15-16)12-13-32-17-10-11-19(30-4)20(14-17)31-5/h10-11,14,16,18H,6-9,12-13,15H2,1-5H3.
What are the key properties of 1-[3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-3,3-dimethylpentane-1,2-dione?
1-[3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-3,3-dimethylpentane-1,2-dione has a molecular weight of 446.54 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-3,3-dimethylpentane-1,2-dione is sourced from PubChem (CID 78143329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).