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

C16H26N2O3 — CID 110140590

IUPAC1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(C)=O
InChIInChI=1S/C16H26N2O3/c1-11(19)18-12-8-16(2)13(6-4-5-7-14(16)18)17(9-12)15(20)10-21-3/h12-14H,4-10H2,1-3H3/t12-,13+,14-,16+/m0/s1
InChIKeyNQOCBFYWGGLWHC-KNCOVGOOSA-N
MW294.39 g/mol
LogP1.41
Rot. Bonds2

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

1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-methoxyethanone (PubChem CID 110140590) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 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-methoxyethanone.

Molecular Properties

Compound Name1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-methoxyethanone
PubChem CID110140590
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(C)=O
InChIInChI=1S/C16H26N2O3/c1-11(19)18-12-8-16(2)13(6-4-5-7-14(16)18)17(9-12)15(20)10-21-3/h12-14H,4-10H2,1-3H3/t12-,13+,14-,16+/m0/s1
InChIKeyNQOCBFYWGGLWHC-KNCOVGOOSA-N
XLogP1.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-methoxyethanone?
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-methoxyethanone (CID 110140590) is 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-methoxyethanone.
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-methoxyethanone?
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-methoxyethanone is COCC(=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-methoxyethanone?
The InChIKey is NQOCBFYWGGLWHC-KNCOVGOOSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-11(19)18-12-8-16(2)13(6-4-5-7-14(16)18)17(9-12)15(20)10-21-3/h12-14H,4-10H2,1-3H3/t12-,13+,14-,16+/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-methoxyethanone?
1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-methoxyethanone has a molecular weight of 294.39 g/mol, XLogP of 1.41, 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)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-methoxyethanone is sourced from PubChem (CID 110140590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).