5-[[4-chloro-5-[[(1R)-6,6-dichloro-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C38H43Cl3N4O6 — CID 175340813

About 5-[[4-chloro-5-[[(1R)-6,6-dichloro-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1R)-6,6-dichloro-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 175340813) has the molecular formula C38H43Cl3N4O6 and a molecular weight of 758.14 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1R)-6,6-dichloro-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1R)-6,6-dichloro-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 175340813
• Molecular Formula: C38H43Cl3N4O6
• Molecular Weight: 758.14 g/mol
• Exact Mass: 756.22
• IUPAC Name: 5-[[4-chloro-5-[[(1R)-6,6-dichloro-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: CC(CO)(CO)NCc1cc(Cl)c(OC[C@]2(OCCCN3CCC(O)C3)C=CC=C(c3ccccc3)C2(Cl)Cl)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C38H43Cl3N4O6/c1-36(24-46,25-47)44-21-30-16-33(39)35(17-34(30)49-23-28-15-27(18-42)19-43-20-28)50-26-37(51-14-6-12-45-13-10-31(48)22-45)11-5-9-32(38(37,40)41)29-7-3-2-4-8-29/h2-5,7-9,11,15-17,19-20,31,44,46-48H,6,10,12-14,21-26H2,1H3/t31?,37-/m1/s1
• InChIKey: XJTOGYAXOJNXKM-MWJZGJSQSA-N
• XLogP: 5.44
• TPSA: 140.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.14
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[(1R)-6,6-dichloro-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1R)-6,6-dichloro-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 175340813) is 5-[[4-chloro-5-[[(1R)-6,6-dichloro-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[(1R)-6,6-dichloro-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[(1R)-6,6-dichloro-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is CC(CO)(CO)NCc1cc(Cl)c(OC[C@]2(OCCCN3CCC(O)C3)C=CC=C(c3ccccc3)C2(Cl)Cl)cc1OCc1cncc(C#N)c1.

What is the InChIKey of 5-[[4-chloro-5-[[(1R)-6,6-dichloro-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is XJTOGYAXOJNXKM-MWJZGJSQSA-N. The full InChI is InChI=1S/C38H43Cl3N4O6/c1-36(24-46,25-47)44-21-30-16-33(39)35(17-34(30)49-23-28-15-27(18-42)19-43-20-28)50-26-37(51-14-6-12-45-13-10-31(48)22-45)11-5-9-32(38(37,40)41)29-7-3-2-4-8-29/h2-5,7-9,11,15-17,19-20,31,44,46-48H,6,10,12-14,21-26H2,1H3/t31?,37-/m1/s1.

What are the key properties of 5-[[4-chloro-5-[[(1R)-6,6-dichloro-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[(1R)-6,6-dichloro-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 758.14 g/mol, XLogP of 5.44, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[(1R)-6,6-dichloro-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 175340813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).