5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C40H47ClN4O5 — CID 129020595

About 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129020595) has the molecular formula C40H47ClN4O5 and a molecular weight of 699.29 g/mol. Its IUPAC name is 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129020595
• Molecular Formula: C40H47ClN4O5
• Molecular Weight: 699.29 g/mol
• Exact Mass: 698.32
• IUPAC Name: 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)CO)cc2Cl)cccc1-c1cccc(OCCCN2CCCCC2)c1C
• InChI: InChI=1S/C40H47ClN4O5/c1-28-32(9-6-10-35(28)36-11-7-12-38(29(36)2)48-16-8-15-45-13-4-3-5-14-45)27-50-40-19-39(49-26-31-17-30(20-42)21-43-22-31)33(18-37(40)41)23-44-34(24-46)25-47/h6-7,9-12,17-19,21-22,34,44,46-47H,3-5,8,13-16,23-27H2,1-2H3
• InChIKey: ICMFHFUUKTUFKB-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 120.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.29
LogP ≤ 5	6.75
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-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 129020595) is 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)CO)cc2Cl)cccc1-c1cccc(OCCCN2CCCCC2)c1C.

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

The InChIKey is ICMFHFUUKTUFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47ClN4O5/c1-28-32(9-6-10-35(28)36-11-7-12-38(29(36)2)48-16-8-15-45-13-4-3-5-14-45)27-50-40-19-39(49-26-31-17-30(20-42)21-43-22-31)33(18-37(40)41)23-44-34(24-46)25-47/h6-7,9-12,17-19,21-22,34,44,46-47H,3-5,8,13-16,23-27H2,1-2H3.

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

5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 699.29 g/mol, XLogP of 6.75, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129020595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).