1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(4-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone

C19H27N3O3 — CID 59047133

IUPAC1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(4-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone
SMILESCC(=O)c1cn(C[C@H]2CC[C@H]3CN(C(C)=O)[C@H](C(C)=O)C[C@H]3C2)cn1
InChIInChI=1S/C19H27N3O3/c1-12(23)18-10-21(11-20-18)8-15-4-5-16-9-22(14(3)25)19(13(2)24)7-17(16)6-15/h10-11,15-17,19H,4-9H2,1-3H3/t15-,16-,17+,19-/m0/s1
InChIKeyKCWPEAAIDGBHJJ-BMFAXAFESA-N
MW345.44 g/mol
LogP2.33
Rot. Bonds4

About 1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(4-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone

1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(4-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone (PubChem CID 59047133) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(4-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(4-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone
PubChem CID59047133
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(4-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone
SMILESCC(=O)c1cn(C[C@H]2CC[C@H]3CN(C(C)=O)[C@H](C(C)=O)C[C@H]3C2)cn1
InChIInChI=1S/C19H27N3O3/c1-12(23)18-10-21(11-20-18)8-15-4-5-16-9-22(14(3)25)19(13(2)24)7-17(16)6-15/h10-11,15-17,19H,4-9H2,1-3H3/t15-,16-,17+,19-/m0/s1
InChIKeyKCWPEAAIDGBHJJ-BMFAXAFESA-N
XLogP2.33
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(4-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(4-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(4-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone (CID 59047133) is 1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(4-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(4-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(4-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone is CC(=O)c1cn(C[C@H]2CC[C@H]3CN(C(C)=O)[C@H](C(C)=O)C[C@H]3C2)cn1.
What is the InChIKey of 1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(4-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone?
The InChIKey is KCWPEAAIDGBHJJ-BMFAXAFESA-N. The full InChI is InChI=1S/C19H27N3O3/c1-12(23)18-10-21(11-20-18)8-15-4-5-16-9-22(14(3)25)19(13(2)24)7-17(16)6-15/h10-11,15-17,19H,4-9H2,1-3H3/t15-,16-,17+,19-/m0/s1.
What are the key properties of 1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(4-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone?
1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(4-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone has a molecular weight of 345.44 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(4-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone is sourced from PubChem (CID 59047133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).