5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[[1,3-dihydroxypropan-2-yl(ethyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C40H46Cl2N4O6 — CID 129020503

About 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[[1,3-dihydroxypropan-2-yl(ethyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[[1,3-dihydroxypropan-2-yl(ethyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129020503) has the molecular formula C40H46Cl2N4O6 and a molecular weight of 749.74 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[[1,3-dihydroxypropan-2-yl(ethyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[[1,3-dihydroxypropan-2-yl(ethyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129020503
• Molecular Formula: C40H46Cl2N4O6
• Molecular Weight: 749.74 g/mol
• Exact Mass: 748.28
• IUPAC Name: 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[[1,3-dihydroxypropan-2-yl(ethyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: CCN(Cc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CC[C@@H](O)C4)c3Cl)c2C)cc1OCc1cncc(C#N)c1)C(CO)CO
• InChI: InChI=1S/C40H46Cl2N4O6/c1-3-46(32(23-47)24-48)21-31-16-36(41)39(17-38(31)51-25-29-15-28(18-43)19-44-20-29)52-26-30-7-4-8-34(27(30)2)35-9-5-10-37(40(35)42)50-14-6-12-45-13-11-33(49)22-45/h4-5,7-10,15-17,19-20,32-33,47-49H,3,6,11-14,21-26H2,1-2H3/t33-/m1/s1
• InChIKey: OTPBTTUEALKWDY-MGBGTMOVSA-N
• XLogP: 6.40
• TPSA: 131.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.74
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[[1,3-dihydroxypropan-2-yl(ethyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[[1,3-dihydroxypropan-2-yl(ethyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 129020503) is 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[[1,3-dihydroxypropan-2-yl(ethyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[[1,3-dihydroxypropan-2-yl(ethyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is CCN(Cc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CC[C@@H](O)C4)c3Cl)c2C)cc1OCc1cncc(C#N)c1)C(CO)CO.

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

The InChIKey is OTPBTTUEALKWDY-MGBGTMOVSA-N. The full InChI is InChI=1S/C40H46Cl2N4O6/c1-3-46(32(23-47)24-48)21-31-16-36(41)39(17-38(31)51-25-29-15-28(18-43)19-44-20-29)52-26-30-7-4-8-34(27(30)2)35-9-5-10-37(40(35)42)50-14-6-12-45-13-11-33(49)22-45/h4-5,7-10,15-17,19-20,32-33,47-49H,3,6,11-14,21-26H2,1-2H3/t33-/m1/s1.

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

5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[[1,3-dihydroxypropan-2-yl(ethyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 749.74 g/mol, XLogP of 6.40, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[[1,3-dihydroxypropan-2-yl(ethyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129020503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).