1-[4-[(3aS,5S,6S,7aR)-5-hydroxy-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone

C19H30N4O2 — CID 171155865

IUPAC1-[4-[(3aS,5S,6S,7aR)-5-hydroxy-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2C[C@H]3C[C@H](O)[C@@H](n4ccnc4C)C[C@H]3C2)CC1
InChIInChI=1S/C19H30N4O2/c1-13-20-5-8-23(13)18-9-15-11-22(12-16(15)10-19(18)25)17-3-6-21(7-4-17)14(2)24/h5,8,15-19,25H,3-4,6-7,9-12H2,1-2H3/t15-,16+,18-,19-/m0/s1
InChIKeyPLSIMGUVFLMLCJ-NBMJBFSESA-N
MW346.48 g/mol
LogP1.45
Rot. Bonds2

About 1-[4-[(3aS,5S,6S,7aR)-5-hydroxy-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone

1-[4-[(3aS,5S,6S,7aR)-5-hydroxy-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone (PubChem CID 171155865) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-[4-[(3aS,5S,6S,7aR)-5-hydroxy-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3aS,5S,6S,7aR)-5-hydroxy-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone
PubChem CID171155865
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name1-[4-[(3aS,5S,6S,7aR)-5-hydroxy-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2C[C@H]3C[C@H](O)[C@@H](n4ccnc4C)C[C@H]3C2)CC1
InChIInChI=1S/C19H30N4O2/c1-13-20-5-8-23(13)18-9-15-11-22(12-16(15)10-19(18)25)17-3-6-21(7-4-17)14(2)24/h5,8,15-19,25H,3-4,6-7,9-12H2,1-2H3/t15-,16+,18-,19-/m0/s1
InChIKeyPLSIMGUVFLMLCJ-NBMJBFSESA-N
XLogP1.45
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(3aS,5S,6S,7aR)-5-hydroxy-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3aS,5S,6S,7aR)-5-hydroxy-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3aS,5S,6S,7aR)-5-hydroxy-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone (CID 171155865) is 1-[4-[(3aS,5S,6S,7aR)-5-hydroxy-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3aS,5S,6S,7aR)-5-hydroxy-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3aS,5S,6S,7aR)-5-hydroxy-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(N2C[C@H]3C[C@H](O)[C@@H](n4ccnc4C)C[C@H]3C2)CC1.
What is the InChIKey of 1-[4-[(3aS,5S,6S,7aR)-5-hydroxy-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is PLSIMGUVFLMLCJ-NBMJBFSESA-N. The full InChI is InChI=1S/C19H30N4O2/c1-13-20-5-8-23(13)18-9-15-11-22(12-16(15)10-19(18)25)17-3-6-21(7-4-17)14(2)24/h5,8,15-19,25H,3-4,6-7,9-12H2,1-2H3/t15-,16+,18-,19-/m0/s1.
What are the key properties of 1-[4-[(3aS,5S,6S,7aR)-5-hydroxy-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone?
1-[4-[(3aS,5S,6S,7aR)-5-hydroxy-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 346.48 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3aS,5S,6S,7aR)-5-hydroxy-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 171155865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).