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

C35H49N3O4 — CID 175385957

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

(3R)-1-[3-[1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol (PubChem CID 175385957) has the molecular formula C35H49N3O4 and a molecular weight of 575.79 g/mol. Its IUPAC name is (3R)-1-[3-[1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[3-[1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol
• PubChem CID: 175385957
• Molecular Formula: C35H49N3O4
• Molecular Weight: 575.79 g/mol
• Exact Mass: 575.37
• IUPAC Name: (3R)-1-[3-[1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol
• SMILES: COc1ccccc1N1CCN(CCCOC2(OCCCN3CC[C@@H](O)C3)C=CC=C(c3ccccc3C)C2C)CC1
• InChI: InChI=1S/C35H49N3O4/c1-28-11-4-5-12-31(28)32-13-8-17-35(29(32)2,42-26-10-19-37-20-16-30(39)27-37)41-25-9-18-36-21-23-38(24-22-36)33-14-6-7-15-34(33)40-3/h4-8,11-15,17,29-30,39H,9-10,16,18-27H2,1-3H3/t29?,30-,35?/m1/s1
• InChIKey: MWLRRRXXJDIHOJ-WABZKNDASA-N
• XLogP: 4.99
• TPSA: 57.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.79
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
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-[1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol?

The IUPAC name of (3R)-1-[3-[1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol (CID 175385957) is (3R)-1-[3-[1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol.

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

The canonical SMILES for (3R)-1-[3-[1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol is COc1ccccc1N1CCN(CCCOC2(OCCCN3CC[C@@H](O)C3)C=CC=C(c3ccccc3C)C2C)CC1.

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

The InChIKey is MWLRRRXXJDIHOJ-WABZKNDASA-N. The full InChI is InChI=1S/C35H49N3O4/c1-28-11-4-5-12-31(28)32-13-8-17-35(29(32)2,42-26-10-19-37-20-16-30(39)27-37)41-25-9-18-36-21-23-38(24-22-36)33-14-6-7-15-34(33)40-3/h4-8,11-15,17,29-30,39H,9-10,16,18-27H2,1-3H3/t29?,30-,35?/m1/s1.

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

(3R)-1-[3-[1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol has a molecular weight of 575.79 g/mol, XLogP of 4.99, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[3-[1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol is sourced from PubChem (CID 175385957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).