[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

C28H37N3O3 — CID 58815873

About [4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 58815873) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is [4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
• PubChem CID: 58815873
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: [4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
• SMILES: C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCC(O)CC3)cc2)c2cccc(O)c2)C[C@H]1C
• InChI: InChI=1S/C28H37N3O3/c1-4-14-30-18-21(3)31(19-20(30)2)27(24-6-5-7-26(33)17-24)22-8-10-23(11-9-22)28(34)29-15-12-25(32)13-16-29/h4-11,17,20-21,25,27,32-33H,1,12-16,18-19H2,2-3H3/t20-,21+,27-/m1/s1
• InChIKey: BHUBKDKRGWUNOF-PBDKAQRYSA-N
• XLogP: 3.66
• TPSA: 67.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?

The IUPAC name of [4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 58815873) is [4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

What is the SMILES notation for [4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?

The canonical SMILES for [4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCC(O)CC3)cc2)c2cccc(O)c2)C[C@H]1C.

What is the InChIKey of [4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?

The InChIKey is BHUBKDKRGWUNOF-PBDKAQRYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-4-14-30-18-21(3)31(19-20(30)2)27(24-6-5-7-26(33)17-24)22-8-10-23(11-9-22)28(34)29-15-12-25(32)13-16-29/h4-11,17,20-21,25,27,32-33H,1,12-16,18-19H2,2-3H3/t20-,21+,27-/m1/s1.

What are the key properties of [4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?

[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 463.62 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 58815873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).