[5-chloro-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-methylsulfanyl-3-pyridinyl)methoxy]phenyl]methanamine;3-hydroxypropanoic acid

C39H48ClN3O6S — CID 145296460

About [5-chloro-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-methylsulfanyl-3-pyridinyl)methoxy]phenyl]methanamine;3-hydroxypropanoic acid

[5-chloro-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-methylsulfanyl-3-pyridinyl)methoxy]phenyl]methanamine;3-hydroxypropanoic acid (PubChem CID 145296460) has the molecular formula C39H48ClN3O6S and a molecular weight of 722.35 g/mol. Its IUPAC name is [5-chloro-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-methylsulfanyl-3-pyridinyl)methoxy]phenyl]methanamine;3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: [5-chloro-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-methylsulfanyl-3-pyridinyl)methoxy]phenyl]methanamine;3-hydroxypropanoic acid
• PubChem CID: 145296460
• Molecular Formula: C39H48ClN3O6S
• Molecular Weight: 722.35 g/mol
• Exact Mass: 721.30
• IUPAC Name: [5-chloro-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-methylsulfanyl-3-pyridinyl)methoxy]phenyl]methanamine;3-hydroxypropanoic acid
• SMILES: CSc1cncc(COc2cc(OCc3cccc(-c4cccc(OCCCN5CCCC5)c4C)c3C)c(Cl)cc2CN)c1.O=C(O)CCO
• InChI: InChI=1S/C36H42ClN3O3S.C3H6O3/c1-25-28(9-6-10-31(25)32-11-7-12-34(26(32)2)41-16-8-15-40-13-4-5-14-40)24-43-36-19-35(29(20-38)18-33(36)37)42-23-27-17-30(44-3)22-39-21-27;4-2-1-3(5)6/h6-7,9-12,17-19,21-22H,4-5,8,13-16,20,23-24,38H2,1-3H3;4H,1-2H2,(H,5,6)
• InChIKey: NSYFZSZNGNLUNC-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 127.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.35
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-methylsulfanyl-3-pyridinyl)methoxy]phenyl]methanamine;3-hydroxypropanoic acid?

The IUPAC name of [5-chloro-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-methylsulfanyl-3-pyridinyl)methoxy]phenyl]methanamine;3-hydroxypropanoic acid (CID 145296460) is [5-chloro-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-methylsulfanyl-3-pyridinyl)methoxy]phenyl]methanamine;3-hydroxypropanoic acid.

What is the SMILES notation for [5-chloro-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-methylsulfanyl-3-pyridinyl)methoxy]phenyl]methanamine;3-hydroxypropanoic acid?

The canonical SMILES for [5-chloro-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-methylsulfanyl-3-pyridinyl)methoxy]phenyl]methanamine;3-hydroxypropanoic acid is CSc1cncc(COc2cc(OCc3cccc(-c4cccc(OCCCN5CCCC5)c4C)c3C)c(Cl)cc2CN)c1.O=C(O)CCO.

What is the InChIKey of [5-chloro-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-methylsulfanyl-3-pyridinyl)methoxy]phenyl]methanamine;3-hydroxypropanoic acid?

The InChIKey is NSYFZSZNGNLUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN3O3S.C3H6O3/c1-25-28(9-6-10-31(25)32-11-7-12-34(26(32)2)41-16-8-15-40-13-4-5-14-40)24-43-36-19-35(29(20-38)18-33(36)37)42-23-27-17-30(44-3)22-39-21-27;4-2-1-3(5)6/h6-7,9-12,17-19,21-22H,4-5,8,13-16,20,23-24,38H2,1-3H3;4H,1-2H2,(H,5,6).

What are the key properties of [5-chloro-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-methylsulfanyl-3-pyridinyl)methoxy]phenyl]methanamine;3-hydroxypropanoic acid?

[5-chloro-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-methylsulfanyl-3-pyridinyl)methoxy]phenyl]methanamine;3-hydroxypropanoic acid has a molecular weight of 722.35 g/mol, XLogP of 7.68, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-methylsulfanyl-3-pyridinyl)methoxy]phenyl]methanamine;3-hydroxypropanoic acid is sourced from PubChem (CID 145296460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).