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

C18H30N2O3 — CID 110141746

IUPAC1-[(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
SMILESCOC(C)(C)C(=O)N1[C@@H]2CN(C(C)=O)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C18H30N2O3/c1-12(21)19-11-13-10-18(4)14(19)8-6-7-9-15(18)20(13)16(22)17(2,3)23-5/h13-15H,6-11H2,1-5H3/t13-,14+,15-,18+/m0/s1
InChIKeyHINXACANOXIFBM-JTOWHCCKSA-N
MW322.45 g/mol
LogP2.19
Rot. Bonds2

About 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

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 (PubChem CID 110141746) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 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-methoxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(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
PubChem CID110141746
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name1-[(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
SMILESCOC(C)(C)C(=O)N1[C@@H]2CN(C(C)=O)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C18H30N2O3/c1-12(21)19-11-13-10-18(4)14(19)8-6-7-9-15(18)20(13)16(22)17(2,3)23-5/h13-15H,6-11H2,1-5H3/t13-,14+,15-,18+/m0/s1
InChIKeyHINXACANOXIFBM-JTOWHCCKSA-N
XLogP2.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 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-methoxy-2-methylpropan-1-one?
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-methoxy-2-methylpropan-1-one (CID 110141746) is 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.
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-methoxy-2-methylpropan-1-one?
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-methoxy-2-methylpropan-1-one is COC(C)(C)C(=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-methoxy-2-methylpropan-1-one?
The InChIKey is HINXACANOXIFBM-JTOWHCCKSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-12(21)19-11-13-10-18(4)14(19)8-6-7-9-15(18)20(13)16(22)17(2,3)23-5/h13-15H,6-11H2,1-5H3/t13-,14+,15-,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-methoxy-2-methylpropan-1-one?
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 has a molecular weight of 322.45 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 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-methoxy-2-methylpropan-1-one is sourced from PubChem (CID 110141746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).