(2R,3S,6S)-3-methyl-2,6-bis(4-methylphenyl)-1-prop-2-enylpiperidin-4-one

C23H27NO — CID 71453288

IUPAC(2R,3S,6S)-3-methyl-2,6-bis(4-methylphenyl)-1-prop-2-enylpiperidin-4-one
SMILESC=CCN1[C@H](c2ccc(C)cc2)CC(=O)[C@@H](C)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C23H27NO/c1-5-14-24-21(19-10-6-16(2)7-11-19)15-22(25)18(4)23(24)20-12-8-17(3)9-13-20/h5-13,18,21,23H,1,14-15H2,2-4H3/t18-,21+,23-/m1/s1
InChIKeyHRYOGSFOMCKLTF-RZFNWQHOSA-N
MW333.48 g/mol
LogP5.18
Rot. Bonds4

About (2R,3S,6S)-3-methyl-2,6-bis(4-methylphenyl)-1-prop-2-enylpiperidin-4-one

(2R,3S,6S)-3-methyl-2,6-bis(4-methylphenyl)-1-prop-2-enylpiperidin-4-one (PubChem CID 71453288) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is (2R,3S,6S)-3-methyl-2,6-bis(4-methylphenyl)-1-prop-2-enylpiperidin-4-one.

Molecular Properties

Compound Name(2R,3S,6S)-3-methyl-2,6-bis(4-methylphenyl)-1-prop-2-enylpiperidin-4-one
PubChem CID71453288
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name(2R,3S,6S)-3-methyl-2,6-bis(4-methylphenyl)-1-prop-2-enylpiperidin-4-one
SMILESC=CCN1[C@H](c2ccc(C)cc2)CC(=O)[C@@H](C)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C23H27NO/c1-5-14-24-21(19-10-6-16(2)7-11-19)15-22(25)18(4)23(24)20-12-8-17(3)9-13-20/h5-13,18,21,23H,1,14-15H2,2-4H3/t18-,21+,23-/m1/s1
InChIKeyHRYOGSFOMCKLTF-RZFNWQHOSA-N
XLogP5.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-3-methyl-2,6-bis(4-methylphenyl)-1-prop-2-enylpiperidin-4-one?
The IUPAC name of (2R,3S,6S)-3-methyl-2,6-bis(4-methylphenyl)-1-prop-2-enylpiperidin-4-one (CID 71453288) is (2R,3S,6S)-3-methyl-2,6-bis(4-methylphenyl)-1-prop-2-enylpiperidin-4-one.
What is the SMILES notation for (2R,3S,6S)-3-methyl-2,6-bis(4-methylphenyl)-1-prop-2-enylpiperidin-4-one?
The canonical SMILES for (2R,3S,6S)-3-methyl-2,6-bis(4-methylphenyl)-1-prop-2-enylpiperidin-4-one is C=CCN1[C@H](c2ccc(C)cc2)CC(=O)[C@@H](C)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (2R,3S,6S)-3-methyl-2,6-bis(4-methylphenyl)-1-prop-2-enylpiperidin-4-one?
The InChIKey is HRYOGSFOMCKLTF-RZFNWQHOSA-N. The full InChI is InChI=1S/C23H27NO/c1-5-14-24-21(19-10-6-16(2)7-11-19)15-22(25)18(4)23(24)20-12-8-17(3)9-13-20/h5-13,18,21,23H,1,14-15H2,2-4H3/t18-,21+,23-/m1/s1.
What are the key properties of (2R,3S,6S)-3-methyl-2,6-bis(4-methylphenyl)-1-prop-2-enylpiperidin-4-one?
(2R,3S,6S)-3-methyl-2,6-bis(4-methylphenyl)-1-prop-2-enylpiperidin-4-one has a molecular weight of 333.48 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-3-methyl-2,6-bis(4-methylphenyl)-1-prop-2-enylpiperidin-4-one is sourced from PubChem (CID 71453288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).