5-[[4-chloro-2-[1-[1,3-dihydroxypropan-2-yl(methyl)amino]ethyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C41H49ClN4O5 — CID 145296259

About 5-[[4-chloro-2-[1-[1,3-dihydroxypropan-2-yl(methyl)amino]ethyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[1-[1,3-dihydroxypropan-2-yl(methyl)amino]ethyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 145296259) has the molecular formula C41H49ClN4O5 and a molecular weight of 713.32 g/mol. Its IUPAC name is 5-[[4-chloro-2-[1-[1,3-dihydroxypropan-2-yl(methyl)amino]ethyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-[1-[1,3-dihydroxypropan-2-yl(methyl)amino]ethyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 145296259
• Molecular Formula: C41H49ClN4O5
• Molecular Weight: 713.32 g/mol
• Exact Mass: 712.34
• IUPAC Name: 5-[[4-chloro-2-[1-[1,3-dihydroxypropan-2-yl(methyl)amino]ethyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C(C)N(C)C(CO)CO)cc2Cl)cccc1-c1cccc(OCCCN2CCCC2)c1C
• InChI: InChI=1S/C41H49ClN4O5/c1-28-33(10-7-11-35(28)36-12-8-13-39(29(36)2)49-17-9-16-46-14-5-6-15-46)27-51-41-20-40(50-26-32-18-31(21-43)22-44-23-32)37(19-38(41)42)30(3)45(4)34(24-47)25-48/h7-8,10-13,18-20,22-23,30,34,47-48H,5-6,9,14-17,24-27H2,1-4H3
• InChIKey: BNFCHBXVPZQIKD-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 111.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.32
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
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-[[4-chloro-2-[1-[1,3-dihydroxypropan-2-yl(methyl)amino]ethyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-2-[1-[1,3-dihydroxypropan-2-yl(methyl)amino]ethyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 145296259) is 5-[[4-chloro-2-[1-[1,3-dihydroxypropan-2-yl(methyl)amino]ethyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-2-[1-[1,3-dihydroxypropan-2-yl(methyl)amino]ethyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-2-[1-[1,3-dihydroxypropan-2-yl(methyl)amino]ethyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C(C)N(C)C(CO)CO)cc2Cl)cccc1-c1cccc(OCCCN2CCCC2)c1C.

What is the InChIKey of 5-[[4-chloro-2-[1-[1,3-dihydroxypropan-2-yl(methyl)amino]ethyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is BNFCHBXVPZQIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49ClN4O5/c1-28-33(10-7-11-35(28)36-12-8-13-39(29(36)2)49-17-9-16-46-14-5-6-15-46)27-51-41-20-40(50-26-32-18-31(21-43)22-44-23-32)37(19-38(41)42)30(3)45(4)34(24-47)25-48/h7-8,10-13,18-20,22-23,30,34,47-48H,5-6,9,14-17,24-27H2,1-4H3.

What are the key properties of 5-[[4-chloro-2-[1-[1,3-dihydroxypropan-2-yl(methyl)amino]ethyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-2-[1-[1,3-dihydroxypropan-2-yl(methyl)amino]ethyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 713.32 g/mol, XLogP of 7.26, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-[1-[1,3-dihydroxypropan-2-yl(methyl)amino]ethyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 145296259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).