[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyl-1H-imidazol-5-yl)methanone

C22H28N4O3 — CID 172662882

IUPAC[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyl-1H-imidazol-5-yl)methanone
SMILESO=C(c1[nH]cnc1-c1ccccc1)N1C[C@H]2C[C@@H](N3CCOCC3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C22H28N4O3/c27-19-11-17-13-26(12-16(17)10-18(19)25-6-8-29-9-7-25)22(28)21-20(23-14-24-21)15-4-2-1-3-5-15/h1-5,14,16-19,27H,6-13H2,(H,23,24)/t16-,17+,18-,19-/m1/s1
InChIKeyQYDJDPOELUNMFP-FCGDIQPGSA-N
MW396.49 g/mol
LogP1.62
Rot. Bonds3

About [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyl-1H-imidazol-5-yl)methanone

[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyl-1H-imidazol-5-yl)methanone (PubChem CID 172662882) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyl-1H-imidazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyl-1H-imidazol-5-yl)methanone
PubChem CID172662882
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyl-1H-imidazol-5-yl)methanone
SMILESO=C(c1[nH]cnc1-c1ccccc1)N1C[C@H]2C[C@@H](N3CCOCC3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C22H28N4O3/c27-19-11-17-13-26(12-16(17)10-18(19)25-6-8-29-9-7-25)22(28)21-20(23-14-24-21)15-4-2-1-3-5-15/h1-5,14,16-19,27H,6-13H2,(H,23,24)/t16-,17+,18-,19-/m1/s1
InChIKeyQYDJDPOELUNMFP-FCGDIQPGSA-N
XLogP1.62
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyl-1H-imidazol-5-yl)methanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyl-1H-imidazol-5-yl)methanone (CID 172662882) is [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyl-1H-imidazol-5-yl)methanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyl-1H-imidazol-5-yl)methanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyl-1H-imidazol-5-yl)methanone is O=C(c1[nH]cnc1-c1ccccc1)N1C[C@H]2C[C@@H](N3CCOCC3)[C@H](O)C[C@H]2C1.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyl-1H-imidazol-5-yl)methanone?
The InChIKey is QYDJDPOELUNMFP-FCGDIQPGSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-19-11-17-13-26(12-16(17)10-18(19)25-6-8-29-9-7-25)22(28)21-20(23-14-24-21)15-4-2-1-3-5-15/h1-5,14,16-19,27H,6-13H2,(H,23,24)/t16-,17+,18-,19-/m1/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyl-1H-imidazol-5-yl)methanone?
[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyl-1H-imidazol-5-yl)methanone has a molecular weight of 396.49 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyl-1H-imidazol-5-yl)methanone is sourced from PubChem (CID 172662882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).