(3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propyl]-3-methyl-3-prop-2-enylpiperidin-2-one

C32H36Cl2N2O2 — CID 89481254

About (3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propyl]-3-methyl-3-prop-2-enylpiperidin-2-one

(3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propyl]-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 89481254) has the molecular formula C32H36Cl2N2O2 and a molecular weight of 551.56 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propyl]-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propyl]-3-methyl-3-prop-2-enylpiperidin-2-one
• PubChem CID: 89481254
• Molecular Formula: C32H36Cl2N2O2
• Molecular Weight: 551.56 g/mol
• Exact Mass: 550.22
• IUPAC Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propyl]-3-methyl-3-prop-2-enylpiperidin-2-one
• SMILES: C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](CC[C@H](c2ccc(Cl)cc2)c2cccc(C(C)(C)O)n2)NC1=O
• InChI: InChI=1S/C32H36Cl2N2O2/c1-5-18-32(4)20-26(22-8-6-9-24(34)19-22)28(36-30(32)37)17-16-25(21-12-14-23(33)15-13-21)27-10-7-11-29(35-27)31(2,3)38/h5-15,19,25-26,28,38H,1,16-18,20H2,2-4H3,(H,36,37)/t25-,26-,28+,32+/m1/s1
• InChIKey: LOSLLRLQTRVXPF-ZJDHPNBCSA-N
• XLogP: 7.78
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propyl]-3-methyl-3-prop-2-enylpiperidin-2-one (CID 89481254) is (3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propyl]-3-methyl-3-prop-2-enylpiperidin-2-one.

What is the SMILES notation for (3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The canonical SMILES for (3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propyl]-3-methyl-3-prop-2-enylpiperidin-2-one is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](CC[C@H](c2ccc(Cl)cc2)c2cccc(C(C)(C)O)n2)NC1=O.

What is the InChIKey of (3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The InChIKey is LOSLLRLQTRVXPF-ZJDHPNBCSA-N. The full InChI is InChI=1S/C32H36Cl2N2O2/c1-5-18-32(4)20-26(22-8-6-9-24(34)19-22)28(36-30(32)37)17-16-25(21-12-14-23(33)15-13-21)27-10-7-11-29(35-27)31(2,3)38/h5-15,19,25-26,28,38H,1,16-18,20H2,2-4H3,(H,36,37)/t25-,26-,28+,32+/m1/s1.

What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

(3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propyl]-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 551.56 g/mol, XLogP of 7.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propyl]-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 89481254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).