(3R)-1-[3-[6-methyl-5-(2-methylphenyl)-1-[3-(2-methylsulfonylethylamino)propoxy]cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol

C27H42N2O5S — CID 175385867

About (3R)-1-[3-[6-methyl-5-(2-methylphenyl)-1-[3-(2-methylsulfonylethylamino)propoxy]cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol

(3R)-1-[3-[6-methyl-5-(2-methylphenyl)-1-[3-(2-methylsulfonylethylamino)propoxy]cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol (PubChem CID 175385867) has the molecular formula C27H42N2O5S and a molecular weight of 506.71 g/mol. Its IUPAC name is (3R)-1-[3-[6-methyl-5-(2-methylphenyl)-1-[3-(2-methylsulfonylethylamino)propoxy]cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[3-[6-methyl-5-(2-methylphenyl)-1-[3-(2-methylsulfonylethylamino)propoxy]cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol
• PubChem CID: 175385867
• Molecular Formula: C27H42N2O5S
• Molecular Weight: 506.71 g/mol
• Exact Mass: 506.28
• IUPAC Name: (3R)-1-[3-[6-methyl-5-(2-methylphenyl)-1-[3-(2-methylsulfonylethylamino)propoxy]cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol
• SMILES: Cc1ccccc1C1=CC=CC(OCCCNCCS(C)(=O)=O)(OCCCN2CC[C@@H](O)C2)C1C
• InChI: InChI=1S/C27H42N2O5S/c1-22-9-4-5-10-25(22)26-11-6-13-27(23(26)2,33-18-7-14-28-15-20-35(3,31)32)34-19-8-16-29-17-12-24(30)21-29/h4-6,9-11,13,23-24,28,30H,7-8,12,14-21H2,1-3H3/t23?,24-,27?/m1/s1
• InChIKey: VWFIZLGKCYDFLQ-BPLQSXGDSA-N
• XLogP: 2.79
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.71
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-[6-methyl-5-(2-methylphenyl)-1-[3-(2-methylsulfonylethylamino)propoxy]cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol?

The IUPAC name of (3R)-1-[3-[6-methyl-5-(2-methylphenyl)-1-[3-(2-methylsulfonylethylamino)propoxy]cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol (CID 175385867) is (3R)-1-[3-[6-methyl-5-(2-methylphenyl)-1-[3-(2-methylsulfonylethylamino)propoxy]cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol.

What is the SMILES notation for (3R)-1-[3-[6-methyl-5-(2-methylphenyl)-1-[3-(2-methylsulfonylethylamino)propoxy]cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol?

The canonical SMILES for (3R)-1-[3-[6-methyl-5-(2-methylphenyl)-1-[3-(2-methylsulfonylethylamino)propoxy]cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol is Cc1ccccc1C1=CC=CC(OCCCNCCS(C)(=O)=O)(OCCCN2CC[C@@H](O)C2)C1C.

What is the InChIKey of (3R)-1-[3-[6-methyl-5-(2-methylphenyl)-1-[3-(2-methylsulfonylethylamino)propoxy]cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol?

The InChIKey is VWFIZLGKCYDFLQ-BPLQSXGDSA-N. The full InChI is InChI=1S/C27H42N2O5S/c1-22-9-4-5-10-25(22)26-11-6-13-27(23(26)2,33-18-7-14-28-15-20-35(3,31)32)34-19-8-16-29-17-12-24(30)21-29/h4-6,9-11,13,23-24,28,30H,7-8,12,14-21H2,1-3H3/t23?,24-,27?/m1/s1.

What are the key properties of (3R)-1-[3-[6-methyl-5-(2-methylphenyl)-1-[3-(2-methylsulfonylethylamino)propoxy]cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol?

(3R)-1-[3-[6-methyl-5-(2-methylphenyl)-1-[3-(2-methylsulfonylethylamino)propoxy]cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol has a molecular weight of 506.71 g/mol, XLogP of 2.79, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[3-[6-methyl-5-(2-methylphenyl)-1-[3-(2-methylsulfonylethylamino)propoxy]cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol is sourced from PubChem (CID 175385867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).