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

C23H27NO3 — CID 71451466

IUPAC(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-one
SMILESC=CCN1C(c2ccc(OC)cc2)[C@H](C)C(=O)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H27NO3/c1-5-14-24-21(17-6-10-19(26-3)11-7-17)15-22(25)16(2)23(24)18-8-12-20(27-4)13-9-18/h5-13,16,21,23H,1,14-15H2,2-4H3/t16-,21+,23?/m1/s1
InChIKeyTXOQPHZSRZAVCM-FJEIIGRJSA-N
MW365.47 g/mol
LogP4.58
Rot. Bonds6

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

(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-one (PubChem CID 71451466) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is (2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-one.

Molecular Properties

Compound Name(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-one
PubChem CID71451466
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-one
SMILESC=CCN1C(c2ccc(OC)cc2)[C@H](C)C(=O)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H27NO3/c1-5-14-24-21(17-6-10-19(26-3)11-7-17)15-22(25)16(2)23(24)18-8-12-20(27-4)13-9-18/h5-13,16,21,23H,1,14-15H2,2-4H3/t16-,21+,23?/m1/s1
InChIKeyTXOQPHZSRZAVCM-FJEIIGRJSA-N
XLogP4.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-one?
The IUPAC name of (2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-one (CID 71451466) is (2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-one.
What is the SMILES notation for (2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-one?
The canonical SMILES for (2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-one is C=CCN1C(c2ccc(OC)cc2)[C@H](C)C(=O)C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-one?
The InChIKey is TXOQPHZSRZAVCM-FJEIIGRJSA-N. The full InChI is InChI=1S/C23H27NO3/c1-5-14-24-21(17-6-10-19(26-3)11-7-17)15-22(25)16(2)23(24)18-8-12-20(27-4)13-9-18/h5-13,16,21,23H,1,14-15H2,2-4H3/t16-,21+,23?/m1/s1.
What are the key properties of (2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-one?
(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-one has a molecular weight of 365.47 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-one is sourced from PubChem (CID 71451466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).