5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methoxyphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(2H-tetrazol-5-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C40H45ClN8O5 — CID 156719438

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

5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methoxyphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(2H-tetrazol-5-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 156719438) has the molecular formula C40H45ClN8O5 and a molecular weight of 753.30 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methoxyphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(2H-tetrazol-5-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methoxyphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(2H-tetrazol-5-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 156719438
• Molecular Formula: C40H45ClN8O5
• Molecular Weight: 753.30 g/mol
• Exact Mass: 752.32
• IUPAC Name: 5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methoxyphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(2H-tetrazol-5-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: COc1c(OCCCN2CC[C@@H](O)C2)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CN(C)CCc3nn[nH]n3)cc2Cl)c1C
• InChI: InChI=1S/C40H45ClN8O5/c1-27-30(7-4-8-33(27)34-9-5-10-36(40(34)51-3)52-16-6-13-49-15-11-32(50)24-49)26-54-38-19-37(53-25-29-17-28(20-42)21-43-22-29)31(18-35(38)41)23-48(2)14-12-39-44-46-47-45-39/h4-5,7-10,17-19,21-22,32,50H,6,11-16,23-26H2,1-3H3,(H,44,45,46,47)/t32-/m1/s1
• InChIKey: QUSBHWSOTRFNEV-JGCGQSQUSA-N
• XLogP: 5.77
• TPSA: 154.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.30
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methoxyphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(2H-tetrazol-5-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methoxyphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(2H-tetrazol-5-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 156719438) is 5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methoxyphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(2H-tetrazol-5-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methoxyphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(2H-tetrazol-5-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is COc1c(OCCCN2CC[C@@H](O)C2)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CN(C)CCc3nn[nH]n3)cc2Cl)c1C.

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

The InChIKey is QUSBHWSOTRFNEV-JGCGQSQUSA-N. The full InChI is InChI=1S/C40H45ClN8O5/c1-27-30(7-4-8-33(27)34-9-5-10-36(40(34)51-3)52-16-6-13-49-15-11-32(50)24-49)26-54-38-19-37(53-25-29-17-28(20-42)21-43-22-29)31(18-35(38)41)23-48(2)14-12-39-44-46-47-45-39/h4-5,7-10,17-19,21-22,32,50H,6,11-16,23-26H2,1-3H3,(H,44,45,46,47)/t32-/m1/s1.

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

5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methoxyphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(2H-tetrazol-5-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 753.30 g/mol, XLogP of 5.77, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methoxyphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(2H-tetrazol-5-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 156719438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).