(2R)-1-[5-methoxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

C22H35N3O3 — CID 97283453

About (2R)-1-[5-methoxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

(2R)-1-[5-methoxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 97283453) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is (2R)-1-[5-methoxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[5-methoxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• PubChem CID: 97283453
• Molecular Formula: C22H35N3O3
• Molecular Weight: 389.54 g/mol
• Exact Mass: 389.27
• IUPAC Name: (2R)-1-[5-methoxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• SMILES: COc1ccc(CN2CC=C(C)CC2)c(OC[C@H](O)CN2CCN(C)CC2)c1
• InChI: InChI=1S/C22H35N3O3/c1-18-6-8-24(9-7-18)15-19-4-5-21(27-3)14-22(19)28-17-20(26)16-25-12-10-23(2)11-13-25/h4-6,14,20,26H,7-13,15-17H2,1-3H3/t20-/m1/s1
• InChIKey: QYZBMPLSVMLRQO-HXUWFJFHSA-N
• XLogP: 1.83
• TPSA: 48.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.54
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-methoxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?

The IUPAC name of (2R)-1-[5-methoxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 97283453) is (2R)-1-[5-methoxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

What is the SMILES notation for (2R)-1-[5-methoxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?

The canonical SMILES for (2R)-1-[5-methoxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is COc1ccc(CN2CC=C(C)CC2)c(OC[C@H](O)CN2CCN(C)CC2)c1.

What is the InChIKey of (2R)-1-[5-methoxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?

The InChIKey is QYZBMPLSVMLRQO-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-18-6-8-24(9-7-18)15-19-4-5-21(27-3)14-22(19)28-17-20(26)16-25-12-10-23(2)11-13-25/h4-6,14,20,26H,7-13,15-17H2,1-3H3/t20-/m1/s1.

What are the key properties of (2R)-1-[5-methoxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?

(2R)-1-[5-methoxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 389.54 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[5-methoxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 97283453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).