10-(3-methoxypropyl)-12-methyl-2-azatricyclo[5.3.3.01,6]tridecan-9-one

C17H29NO2 — CID 135033966

IUPAC10-(3-methoxypropyl)-12-methyl-2-azatricyclo[5.3.3.01,6]tridecan-9-one
SMILESCOCCCC1C(=O)CC2CC(C)CC13NCCCC23
InChIInChI=1S/C17H29NO2/c1-12-9-13-10-16(19)15(6-4-8-20-2)17(11-12)14(13)5-3-7-18-17/h12-15,18H,3-11H2,1-2H3
InChIKeyLKHHUNRCUKSCAF-UHFFFAOYSA-N
MW279.42 g/mol
LogP2.79
Rot. Bonds4

About 10-(3-methoxypropyl)-12-methyl-2-azatricyclo[5.3.3.01,6]tridecan-9-one

10-(3-methoxypropyl)-12-methyl-2-azatricyclo[5.3.3.01,6]tridecan-9-one (PubChem CID 135033966) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 10-(3-methoxypropyl)-12-methyl-2-azatricyclo[5.3.3.01,6]tridecan-9-one.

Molecular Properties

Compound Name10-(3-methoxypropyl)-12-methyl-2-azatricyclo[5.3.3.01,6]tridecan-9-one
PubChem CID135033966
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name10-(3-methoxypropyl)-12-methyl-2-azatricyclo[5.3.3.01,6]tridecan-9-one
SMILESCOCCCC1C(=O)CC2CC(C)CC13NCCCC23
InChIInChI=1S/C17H29NO2/c1-12-9-13-10-16(19)15(6-4-8-20-2)17(11-12)14(13)5-3-7-18-17/h12-15,18H,3-11H2,1-2H3
InChIKeyLKHHUNRCUKSCAF-UHFFFAOYSA-N
XLogP2.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(3-methoxypropyl)-12-methyl-2-azatricyclo[5.3.3.01,6]tridecan-9-one?
The IUPAC name of 10-(3-methoxypropyl)-12-methyl-2-azatricyclo[5.3.3.01,6]tridecan-9-one (CID 135033966) is 10-(3-methoxypropyl)-12-methyl-2-azatricyclo[5.3.3.01,6]tridecan-9-one.
What is the SMILES notation for 10-(3-methoxypropyl)-12-methyl-2-azatricyclo[5.3.3.01,6]tridecan-9-one?
The canonical SMILES for 10-(3-methoxypropyl)-12-methyl-2-azatricyclo[5.3.3.01,6]tridecan-9-one is COCCCC1C(=O)CC2CC(C)CC13NCCCC23.
What is the InChIKey of 10-(3-methoxypropyl)-12-methyl-2-azatricyclo[5.3.3.01,6]tridecan-9-one?
The InChIKey is LKHHUNRCUKSCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-12-9-13-10-16(19)15(6-4-8-20-2)17(11-12)14(13)5-3-7-18-17/h12-15,18H,3-11H2,1-2H3.
What are the key properties of 10-(3-methoxypropyl)-12-methyl-2-azatricyclo[5.3.3.01,6]tridecan-9-one?
10-(3-methoxypropyl)-12-methyl-2-azatricyclo[5.3.3.01,6]tridecan-9-one has a molecular weight of 279.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-methoxypropyl)-12-methyl-2-azatricyclo[5.3.3.01,6]tridecan-9-one is sourced from PubChem (CID 135033966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).