1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyethoxy)ethanone

C18H30N2O4 — CID 110141504

IUPAC1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1[C@@H]2CN(C(C)=O)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C18H30N2O4/c1-13(21)19-11-14-10-18(2)15(19)6-4-5-7-16(18)20(14)17(22)12-24-9-8-23-3/h14-16H,4-12H2,1-3H3/t14-,15+,16-,18+/m0/s1
InChIKeyLCUNQQNPNHEWCF-UIBIWLFHSA-N
MW338.45 g/mol
LogP1.43
Rot. Bonds5

About 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyethoxy)ethanone

1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyethoxy)ethanone (PubChem CID 110141504) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyethoxy)ethanone
PubChem CID110141504
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1[C@@H]2CN(C(C)=O)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C18H30N2O4/c1-13(21)19-11-14-10-18(2)15(19)6-4-5-7-16(18)20(14)17(22)12-24-9-8-23-3/h14-16H,4-12H2,1-3H3/t14-,15+,16-,18+/m0/s1
InChIKeyLCUNQQNPNHEWCF-UIBIWLFHSA-N
XLogP1.43
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyethoxy)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyethoxy)ethanone?
The IUPAC name of 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyethoxy)ethanone (CID 110141504) is 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyethoxy)ethanone.
What is the SMILES notation for 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyethoxy)ethanone?
The canonical SMILES for 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyethoxy)ethanone is COCCOCC(=O)N1[C@@H]2CN(C(C)=O)[C@@H]3CCCC[C@H]1[C@]3(C)C2.
What is the InChIKey of 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyethoxy)ethanone?
The InChIKey is LCUNQQNPNHEWCF-UIBIWLFHSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-13(21)19-11-14-10-18(2)15(19)6-4-5-7-16(18)20(14)17(22)12-24-9-8-23-3/h14-16H,4-12H2,1-3H3/t14-,15+,16-,18+/m0/s1.
What are the key properties of 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyethoxy)ethanone?
1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyethoxy)ethanone has a molecular weight of 338.45 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyethoxy)ethanone is sourced from PubChem (CID 110141504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).