5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C38H45ClN4O7 — CID 129020338

About 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129020338) has the molecular formula C38H45ClN4O7 and a molecular weight of 705.25 g/mol. Its IUPAC name is 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129020338
• Molecular Formula: C38H45ClN4O7
• Molecular Weight: 705.25 g/mol
• Exact Mass: 704.30
• IUPAC Name: 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)CO)cc2Cl)cccc1-c1cccc(OCCCNCC(O)CO)c1C
• InChI: InChI=1S/C38H45ClN4O7/c1-25-29(6-3-7-33(25)34-8-4-9-36(26(34)2)48-11-5-10-41-19-32(47)22-46)24-50-38-14-37(49-23-28-12-27(15-40)16-42-17-28)30(13-35(38)39)18-43-31(20-44)21-45/h3-4,6-9,12-14,16-17,31-32,41,43-47H,5,10-11,18-24H2,1-2H3
• InChIKey: CGJVBCCXZHZIMS-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 169.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.25
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-[[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 129020338) is 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

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

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

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

The InChIKey is CGJVBCCXZHZIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45ClN4O7/c1-25-29(6-3-7-33(25)34-8-4-9-36(26(34)2)48-11-5-10-41-19-32(47)22-46)24-50-38-14-37(49-23-28-12-27(15-40)16-42-17-28)30(13-35(38)39)18-43-31(20-44)21-45/h3-4,6-9,12-14,16-17,31-32,41,43-47H,5,10-11,18-24H2,1-2H3.

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

5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 705.25 g/mol, XLogP of 4.20, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129020338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).