(3aS,4R,8bR)-4-methyl-3-phenyl-8b-piperidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole

C22H24N2O — CID 139217581

IUPAC(3aS,4R,8bR)-4-methyl-3-phenyl-8b-piperidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole
SMILESC[C@H]1c2ccccc2[C@]2(N3CCCCC3)ON=C(c3ccccc3)[C@H]12
InChIInChI=1S/C22H24N2O/c1-16-18-12-6-7-13-19(18)22(24-14-8-3-9-15-24)20(16)21(23-25-22)17-10-4-2-5-11-17/h2,4-7,10-13,16,20H,3,8-9,14-15H2,1H3/t16-,20-,22-/m0/s1
InChIKeyNNXKTSLBPXZVBM-BUKVSMQUSA-N
MW332.45 g/mol
LogP4.49
Rot. Bonds2

About (3aS,4R,8bR)-4-methyl-3-phenyl-8b-piperidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole

(3aS,4R,8bR)-4-methyl-3-phenyl-8b-piperidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole (PubChem CID 139217581) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is (3aS,4R,8bR)-4-methyl-3-phenyl-8b-piperidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole.

Molecular Properties

Compound Name(3aS,4R,8bR)-4-methyl-3-phenyl-8b-piperidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole
PubChem CID139217581
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name(3aS,4R,8bR)-4-methyl-3-phenyl-8b-piperidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole
SMILESC[C@H]1c2ccccc2[C@]2(N3CCCCC3)ON=C(c3ccccc3)[C@H]12
InChIInChI=1S/C22H24N2O/c1-16-18-12-6-7-13-19(18)22(24-14-8-3-9-15-24)20(16)21(23-25-22)17-10-4-2-5-11-17/h2,4-7,10-13,16,20H,3,8-9,14-15H2,1H3/t16-,20-,22-/m0/s1
InChIKeyNNXKTSLBPXZVBM-BUKVSMQUSA-N
XLogP4.49
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,8bR)-4-methyl-3-phenyl-8b-piperidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole?
The IUPAC name of (3aS,4R,8bR)-4-methyl-3-phenyl-8b-piperidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole (CID 139217581) is (3aS,4R,8bR)-4-methyl-3-phenyl-8b-piperidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole.
What is the SMILES notation for (3aS,4R,8bR)-4-methyl-3-phenyl-8b-piperidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole?
The canonical SMILES for (3aS,4R,8bR)-4-methyl-3-phenyl-8b-piperidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole is C[C@H]1c2ccccc2[C@]2(N3CCCCC3)ON=C(c3ccccc3)[C@H]12.
What is the InChIKey of (3aS,4R,8bR)-4-methyl-3-phenyl-8b-piperidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole?
The InChIKey is NNXKTSLBPXZVBM-BUKVSMQUSA-N. The full InChI is InChI=1S/C22H24N2O/c1-16-18-12-6-7-13-19(18)22(24-14-8-3-9-15-24)20(16)21(23-25-22)17-10-4-2-5-11-17/h2,4-7,10-13,16,20H,3,8-9,14-15H2,1H3/t16-,20-,22-/m0/s1.
What are the key properties of (3aS,4R,8bR)-4-methyl-3-phenyl-8b-piperidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole?
(3aS,4R,8bR)-4-methyl-3-phenyl-8b-piperidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole has a molecular weight of 332.45 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,8bR)-4-methyl-3-phenyl-8b-piperidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole is sourced from PubChem (CID 139217581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).