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

C22H36N4O2 — CID 172663796

IUPAC[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-tert-butylpyrrol-3-yl)methanone
SMILESCN1CCN([C@@H]2C[C@@H]3CN(C(=O)c4ccn(C(C)(C)C)c4)C[C@@H]3C[C@H]2O)CC1
InChIInChI=1S/C22H36N4O2/c1-22(2,3)26-6-5-16(15-26)21(28)25-13-17-11-19(20(27)12-18(17)14-25)24-9-7-23(4)8-10-24/h5-6,15,17-20,27H,7-14H2,1-4H3/t17-,18+,19-,20-/m1/s1
InChIKeyOQEGVDFDGRUVEO-IYWMVGAKSA-N
MW388.56 g/mol
LogP1.70
Rot. Bonds2

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

[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-tert-butylpyrrol-3-yl)methanone (PubChem CID 172663796) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-tert-butylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-tert-butylpyrrol-3-yl)methanone
PubChem CID172663796
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-tert-butylpyrrol-3-yl)methanone
SMILESCN1CCN([C@@H]2C[C@@H]3CN(C(=O)c4ccn(C(C)(C)C)c4)C[C@@H]3C[C@H]2O)CC1
InChIInChI=1S/C22H36N4O2/c1-22(2,3)26-6-5-16(15-26)21(28)25-13-17-11-19(20(27)12-18(17)14-25)24-9-7-23(4)8-10-24/h5-6,15,17-20,27H,7-14H2,1-4H3/t17-,18+,19-,20-/m1/s1
InChIKeyOQEGVDFDGRUVEO-IYWMVGAKSA-N
XLogP1.70
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-tert-butylpyrrol-3-yl)methanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-tert-butylpyrrol-3-yl)methanone (CID 172663796) is [(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-tert-butylpyrrol-3-yl)methanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-tert-butylpyrrol-3-yl)methanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-tert-butylpyrrol-3-yl)methanone is CN1CCN([C@@H]2C[C@@H]3CN(C(=O)c4ccn(C(C)(C)C)c4)C[C@@H]3C[C@H]2O)CC1.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-tert-butylpyrrol-3-yl)methanone?
The InChIKey is OQEGVDFDGRUVEO-IYWMVGAKSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-22(2,3)26-6-5-16(15-26)21(28)25-13-17-11-19(20(27)12-18(17)14-25)24-9-7-23(4)8-10-24/h5-6,15,17-20,27H,7-14H2,1-4H3/t17-,18+,19-,20-/m1/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-tert-butylpyrrol-3-yl)methanone?
[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-tert-butylpyrrol-3-yl)methanone has a molecular weight of 388.56 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-tert-butylpyrrol-3-yl)methanone is sourced from PubChem (CID 172663796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).