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

C18H30N2O4 — CID 110141501

IUPAC1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(C)=O
InChIInChI=1S/C18H30N2O4/c1-13(21)20-14-10-18(2)15(6-4-5-7-16(18)20)19(11-14)17(22)12-24-9-8-23-3/h14-16H,4-12H2,1-3H3/t14-,15+,16-,18+/m0/s1
InChIKeyKIMUVDXDTPWGLR-UIBIWLFHSA-N
MW338.45 g/mol
LogP1.43
Rot. Bonds5

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

1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-(2-methoxyethoxy)ethanone (PubChem CID 110141501) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-(2-methoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-(2-methoxyethoxy)ethanone
PubChem CID110141501
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(C)=O
InChIInChI=1S/C18H30N2O4/c1-13(21)20-14-10-18(2)15(6-4-5-7-16(18)20)19(11-14)17(22)12-24-9-8-23-3/h14-16H,4-12H2,1-3H3/t14-,15+,16-,18+/m0/s1
InChIKeyKIMUVDXDTPWGLR-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)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-(2-methoxyethoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-methoxyethanone
CID 110140590
1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-methoxyethanone
CID 110140592
1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-ethoxyethanone
CID 110140605
1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-ethoxyethanone
CID 110140607
2-(2-methoxyethoxy)-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
CID 110141503
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
1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-morpholin-4-ylethanone
CID 110141724
1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-morpholin-4-ylethanone
CID 110141727
1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-methoxy-2-methylpropan-1-one
CID 110141746
1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(2-methoxyethoxy)ethanone
CID 110142161
tert-butyl (1S,4R,9S,10S)-12-(2-ethoxyacetyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate
CID 110142325
2-methoxy-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
CID 155984153

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-(2-methoxyethoxy)ethanone?
The IUPAC name of 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-(2-methoxyethoxy)ethanone (CID 110141501) is 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-(2-methoxyethoxy)ethanone.
What is the SMILES notation for 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-(2-methoxyethoxy)ethanone?
The canonical SMILES for 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-(2-methoxyethoxy)ethanone is COCCOCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(C)=O.
What is the InChIKey of 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-(2-methoxyethoxy)ethanone?
The InChIKey is KIMUVDXDTPWGLR-UIBIWLFHSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-13(21)20-14-10-18(2)15(6-4-5-7-16(18)20)19(11-14)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)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-(2-methoxyethoxy)ethanone?
1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-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)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-(2-methoxyethoxy)ethanone is sourced from PubChem (CID 110141501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).