[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone

C22H21N3O4 — CID 50953332

IUPAC[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ncc[nH]1)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1
InChIInChI=1S/C22H21N3O4/c26-18-12-25(10-7-15(18)14-5-6-19-20(11-14)29-13-28-19)22(27)17-4-2-1-3-16(17)21-23-8-9-24-21/h1-6,8-9,11,15,18,26H,7,10,12-13H2,(H,23,24)/t15-,18+/m0/s1
InChIKeyVQHFFPSQPOSTPZ-MAUKXSAKSA-N
MW391.43 g/mol
LogP2.80
Rot. Bonds3

About [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone

[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone (PubChem CID 50953332) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
PubChem CID50953332
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ncc[nH]1)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1
InChIInChI=1S/C22H21N3O4/c26-18-12-25(10-7-15(18)14-5-6-19-20(11-14)29-13-28-19)22(27)17-4-2-1-3-16(17)21-23-8-9-24-21/h1-6,8-9,11,15,18,26H,7,10,12-13H2,(H,23,24)/t15-,18+/m0/s1
InChIKeyVQHFFPSQPOSTPZ-MAUKXSAKSA-N
XLogP2.80
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
The IUPAC name of [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone (CID 50953332) is [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
The canonical SMILES for [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone is O=C(c1ccccc1-c1ncc[nH]1)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1.
What is the InChIKey of [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
The InChIKey is VQHFFPSQPOSTPZ-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-18-12-25(10-7-15(18)14-5-6-19-20(11-14)29-13-28-19)22(27)17-4-2-1-3-16(17)21-23-8-9-24-21/h1-6,8-9,11,15,18,26H,7,10,12-13H2,(H,23,24)/t15-,18+/m0/s1.
What are the key properties of [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone has a molecular weight of 391.43 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone is sourced from PubChem (CID 50953332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).