1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(benzimidazol-1-yl)ethanone

C22H31N5O2 — CID 172658488

IUPAC1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(benzimidazol-1-yl)ethanone
SMILESCN1CCN([C@@H]2C[C@@H]3CN(C(=O)Cn4cnc5ccccc54)C[C@@H]3C[C@H]2O)CC1
InChIInChI=1S/C22H31N5O2/c1-24-6-8-25(9-7-24)20-10-16-12-26(13-17(16)11-21(20)28)22(29)14-27-15-23-18-4-2-3-5-19(18)27/h2-5,15-17,20-21,28H,6-14H2,1H3/t16-,17+,20-,21-/m1/s1
InChIKeyGWBCNGGINKMAOK-HRQSHJORSA-N
MW397.52 g/mol
LogP0.88
Rot. Bonds3

About 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(benzimidazol-1-yl)ethanone

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(benzimidazol-1-yl)ethanone (PubChem CID 172658488) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(benzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(benzimidazol-1-yl)ethanone
PubChem CID172658488
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(benzimidazol-1-yl)ethanone
SMILESCN1CCN([C@@H]2C[C@@H]3CN(C(=O)Cn4cnc5ccccc54)C[C@@H]3C[C@H]2O)CC1
InChIInChI=1S/C22H31N5O2/c1-24-6-8-25(9-7-24)20-10-16-12-26(13-17(16)11-21(20)28)22(29)14-27-15-23-18-4-2-3-5-19(18)27/h2-5,15-17,20-21,28H,6-14H2,1H3/t16-,17+,20-,21-/m1/s1
InChIKeyGWBCNGGINKMAOK-HRQSHJORSA-N
XLogP0.88
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(benzimidazol-1-yl)ethanone with MolForge

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Related Compounds

2-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone
CID 91779865
1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 172656044
1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-pyridin-2-ylethanone
CID 172663529
(2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171153198
1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
CID 172670343
1-[1-[2-(benzimidazol-1-yl)acetyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121153996
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 5031162
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 2436915
3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 56868754
1-[3-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]-6-methylpyridin-2-one
CID 172657137
1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 172671156
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-pyridin-3-ylpentan-1-one
CID 172666459

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(benzimidazol-1-yl)ethanone?
The IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(benzimidazol-1-yl)ethanone (CID 172658488) is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(benzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(benzimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(benzimidazol-1-yl)ethanone is CN1CCN([C@@H]2C[C@@H]3CN(C(=O)Cn4cnc5ccccc54)C[C@@H]3C[C@H]2O)CC1.
What is the InChIKey of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(benzimidazol-1-yl)ethanone?
The InChIKey is GWBCNGGINKMAOK-HRQSHJORSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-24-6-8-25(9-7-24)20-10-16-12-26(13-17(16)11-21(20)28)22(29)14-27-15-23-18-4-2-3-5-19(18)27/h2-5,15-17,20-21,28H,6-14H2,1H3/t16-,17+,20-,21-/m1/s1.
What are the key properties of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(benzimidazol-1-yl)ethanone?
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(benzimidazol-1-yl)ethanone has a molecular weight of 397.52 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(benzimidazol-1-yl)ethanone is sourced from PubChem (CID 172658488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).