(3R)-1-[3-[3-[3-[3-[2-(4-chloropyrazol-1-yl)ethylamino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol

C29H39ClN4O3 — CID 134282365

About (3R)-1-[3-[3-[3-[3-[2-(4-chloropyrazol-1-yl)ethylamino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol

(3R)-1-[3-[3-[3-[3-[2-(4-chloropyrazol-1-yl)ethylamino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol (PubChem CID 134282365) has the molecular formula C29H39ClN4O3 and a molecular weight of 527.11 g/mol. Its IUPAC name is (3R)-1-[3-[3-[3-[3-[2-(4-chloropyrazol-1-yl)ethylamino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[3-[3-[3-[3-[2-(4-chloropyrazol-1-yl)ethylamino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol
• PubChem CID: 134282365
• Molecular Formula: C29H39ClN4O3
• Molecular Weight: 527.11 g/mol
• Exact Mass: 526.27
• IUPAC Name: (3R)-1-[3-[3-[3-[3-[2-(4-chloropyrazol-1-yl)ethylamino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol
• SMILES: Cc1c(OCCCNCCn2cc(Cl)cn2)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1C
• InChI: InChI=1S/C29H39ClN4O3/c1-22-26(7-3-9-28(22)36-17-5-12-31-13-16-34-20-24(30)19-32-34)27-8-4-10-29(23(27)2)37-18-6-14-33-15-11-25(35)21-33/h3-4,7-10,19-20,25,31,35H,5-6,11-18,21H2,1-2H3/t25-/m1/s1
• InChIKey: IEZQRFAPDCUVGU-RUZDIDTESA-N
• XLogP: 4.71
• 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	527.11
LogP ≤ 5	4.71
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-[3-[3-[3-[2-(4-chloropyrazol-1-yl)ethylamino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol?

The IUPAC name of (3R)-1-[3-[3-[3-[3-[2-(4-chloropyrazol-1-yl)ethylamino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol (CID 134282365) is (3R)-1-[3-[3-[3-[3-[2-(4-chloropyrazol-1-yl)ethylamino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol.

What is the SMILES notation for (3R)-1-[3-[3-[3-[3-[2-(4-chloropyrazol-1-yl)ethylamino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol?

The canonical SMILES for (3R)-1-[3-[3-[3-[3-[2-(4-chloropyrazol-1-yl)ethylamino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol is Cc1c(OCCCNCCn2cc(Cl)cn2)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1C.

What is the InChIKey of (3R)-1-[3-[3-[3-[3-[2-(4-chloropyrazol-1-yl)ethylamino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol?

The InChIKey is IEZQRFAPDCUVGU-RUZDIDTESA-N. The full InChI is InChI=1S/C29H39ClN4O3/c1-22-26(7-3-9-28(22)36-17-5-12-31-13-16-34-20-24(30)19-32-34)27-8-4-10-29(23(27)2)37-18-6-14-33-15-11-25(35)21-33/h3-4,7-10,19-20,25,31,35H,5-6,11-18,21H2,1-2H3/t25-/m1/s1.

What are the key properties of (3R)-1-[3-[3-[3-[3-[2-(4-chloropyrazol-1-yl)ethylamino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol?

(3R)-1-[3-[3-[3-[3-[2-(4-chloropyrazol-1-yl)ethylamino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol has a molecular weight of 527.11 g/mol, XLogP of 4.71, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[3-[3-[3-[3-[2-(4-chloropyrazol-1-yl)ethylamino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol is sourced from PubChem (CID 134282365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).