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

C19H27N3O3 — CID 59047139

IUPAC1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(5-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone
SMILESCC(=O)c1cncn1C[C@H]1CC[C@H]2CN(C(C)=O)[C@H](C(C)=O)C[C@H]2C1
InChIInChI=1S/C19H27N3O3/c1-12(23)18-7-17-6-15(4-5-16(17)10-22(18)14(3)25)9-21-11-20-8-19(21)13(2)24/h8,11,15-18H,4-7,9-10H2,1-3H3/t15-,16-,17+,18-/m0/s1
InChIKeyCLBRFWHGHKCVID-FJIDUMEYSA-N
MW345.44 g/mol
LogP2.33
Rot. Bonds4

About 1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(5-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-[(5-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone (PubChem CID 59047139) 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-[(5-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-[(5-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone
PubChem CID59047139
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(5-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone
SMILESCC(=O)c1cncn1C[C@H]1CC[C@H]2CN(C(C)=O)[C@H](C(C)=O)C[C@H]2C1
InChIInChI=1S/C19H27N3O3/c1-12(23)18-7-17-6-15(4-5-16(17)10-22(18)14(3)25)9-21-11-20-8-19(21)13(2)24/h8,11,15-18H,4-7,9-10H2,1-3H3/t15-,16-,17+,18-/m0/s1
InChIKeyCLBRFWHGHKCVID-FJIDUMEYSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(5-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-[(5-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone (CID 59047139) is 1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(5-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-[(5-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-[(5-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone is CC(=O)c1cncn1C[C@H]1CC[C@H]2CN(C(C)=O)[C@H](C(C)=O)C[C@H]2C1.
What is the InChIKey of 1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(5-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone?
The InChIKey is CLBRFWHGHKCVID-FJIDUMEYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-12(23)18-7-17-6-15(4-5-16(17)10-22(18)14(3)25)9-21-11-20-8-19(21)13(2)24/h8,11,15-18H,4-7,9-10H2,1-3H3/t15-,16-,17+,18-/m0/s1.
What are the key properties of 1-[(3S,4aR,6S,8aR)-2-acetyl-6-[(5-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-[(5-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-[(5-acetylimidazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]ethanone is sourced from PubChem (CID 59047139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).