(3R)-1-[3-[2-methyl-3-[2-methyl-3-[3-[2-(3-methylpyrazol-1-yl)ethylamino]propoxy]phenyl]phenoxy]propyl]pyrrolidin-3-ol

C30H42N4O3 — CID 134282629

About (3R)-1-[3-[2-methyl-3-[2-methyl-3-[3-[2-(3-methylpyrazol-1-yl)ethylamino]propoxy]phenyl]phenoxy]propyl]pyrrolidin-3-ol

(3R)-1-[3-[2-methyl-3-[2-methyl-3-[3-[2-(3-methylpyrazol-1-yl)ethylamino]propoxy]phenyl]phenoxy]propyl]pyrrolidin-3-ol (PubChem CID 134282629) has the molecular formula C30H42N4O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is (3R)-1-[3-[2-methyl-3-[2-methyl-3-[3-[2-(3-methylpyrazol-1-yl)ethylamino]propoxy]phenyl]phenoxy]propyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[3-[2-methyl-3-[2-methyl-3-[3-[2-(3-methylpyrazol-1-yl)ethylamino]propoxy]phenyl]phenoxy]propyl]pyrrolidin-3-ol
• PubChem CID: 134282629
• Molecular Formula: C30H42N4O3
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.33
• IUPAC Name: (3R)-1-[3-[2-methyl-3-[2-methyl-3-[3-[2-(3-methylpyrazol-1-yl)ethylamino]propoxy]phenyl]phenoxy]propyl]pyrrolidin-3-ol
• SMILES: Cc1ccn(CCNCCCOc2cccc(-c3cccc(OCCCN4CC[C@@H](O)C4)c3C)c2C)n1
• InChI: InChI=1S/C30H42N4O3/c1-23-12-18-34(32-23)19-15-31-14-6-20-36-29-10-4-8-27(24(29)2)28-9-5-11-30(25(28)3)37-21-7-16-33-17-13-26(35)22-33/h4-5,8-12,18,26,31,35H,6-7,13-17,19-22H2,1-3H3/t26-/m1/s1
• InChIKey: ZNRZVHUJSKXCEY-AREMUKBSSA-N
• XLogP: 4.37
• TPSA: 71.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-[2-methyl-3-[2-methyl-3-[3-[2-(3-methylpyrazol-1-yl)ethylamino]propoxy]phenyl]phenoxy]propyl]pyrrolidin-3-ol?

The IUPAC name of (3R)-1-[3-[2-methyl-3-[2-methyl-3-[3-[2-(3-methylpyrazol-1-yl)ethylamino]propoxy]phenyl]phenoxy]propyl]pyrrolidin-3-ol (CID 134282629) is (3R)-1-[3-[2-methyl-3-[2-methyl-3-[3-[2-(3-methylpyrazol-1-yl)ethylamino]propoxy]phenyl]phenoxy]propyl]pyrrolidin-3-ol.

What is the SMILES notation for (3R)-1-[3-[2-methyl-3-[2-methyl-3-[3-[2-(3-methylpyrazol-1-yl)ethylamino]propoxy]phenyl]phenoxy]propyl]pyrrolidin-3-ol?

The canonical SMILES for (3R)-1-[3-[2-methyl-3-[2-methyl-3-[3-[2-(3-methylpyrazol-1-yl)ethylamino]propoxy]phenyl]phenoxy]propyl]pyrrolidin-3-ol is Cc1ccn(CCNCCCOc2cccc(-c3cccc(OCCCN4CC[C@@H](O)C4)c3C)c2C)n1.

What is the InChIKey of (3R)-1-[3-[2-methyl-3-[2-methyl-3-[3-[2-(3-methylpyrazol-1-yl)ethylamino]propoxy]phenyl]phenoxy]propyl]pyrrolidin-3-ol?

The InChIKey is ZNRZVHUJSKXCEY-AREMUKBSSA-N. The full InChI is InChI=1S/C30H42N4O3/c1-23-12-18-34(32-23)19-15-31-14-6-20-36-29-10-4-8-27(24(29)2)28-9-5-11-30(25(28)3)37-21-7-16-33-17-13-26(35)22-33/h4-5,8-12,18,26,31,35H,6-7,13-17,19-22H2,1-3H3/t26-/m1/s1.

What are the key properties of (3R)-1-[3-[2-methyl-3-[2-methyl-3-[3-[2-(3-methylpyrazol-1-yl)ethylamino]propoxy]phenyl]phenoxy]propyl]pyrrolidin-3-ol?

(3R)-1-[3-[2-methyl-3-[2-methyl-3-[3-[2-(3-methylpyrazol-1-yl)ethylamino]propoxy]phenyl]phenoxy]propyl]pyrrolidin-3-ol has a molecular weight of 506.69 g/mol, XLogP of 4.37, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[3-[2-methyl-3-[2-methyl-3-[3-[2-(3-methylpyrazol-1-yl)ethylamino]propoxy]phenyl]phenoxy]propyl]pyrrolidin-3-ol is sourced from PubChem (CID 134282629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).