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

C40H45ClN8O4 — CID 174225178

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

5-[[4-chloro-2-[[ethyl(2H-tetrazol-5-ylmethyl)amino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 174225178) has the molecular formula C40H45ClN8O4 and a molecular weight of 737.31 g/mol. Its IUPAC name is 5-[[4-chloro-2-[[ethyl(2H-tetrazol-5-ylmethyl)amino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-[[ethyl(2H-tetrazol-5-ylmethyl)amino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 174225178
• Molecular Formula: C40H45ClN8O4
• Molecular Weight: 737.31 g/mol
• Exact Mass: 736.33
• IUPAC Name: 5-[[4-chloro-2-[[ethyl(2H-tetrazol-5-ylmethyl)amino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: CCN(Cc1nn[nH]n1)Cc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)C4)c3C)c2C)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C40H45ClN8O4/c1-4-48(24-40-44-46-47-45-40)22-32-17-36(41)39(18-38(32)52-25-30-16-29(19-42)20-43-21-30)53-26-31-8-5-9-34(27(31)2)35-10-6-11-37(28(35)3)51-15-7-13-49-14-12-33(50)23-49/h5-6,8-11,16-18,20-21,33,50H,4,7,12-15,22-26H2,1-3H3,(H,44,45,46,47)
• InChIKey: YMYHMXOHBKLARB-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 145.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.31
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
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-[[ethyl(2H-tetrazol-5-ylmethyl)amino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-2-[[ethyl(2H-tetrazol-5-ylmethyl)amino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 174225178) is 5-[[4-chloro-2-[[ethyl(2H-tetrazol-5-ylmethyl)amino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[4-chloro-2-[[ethyl(2H-tetrazol-5-ylmethyl)amino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is CCN(Cc1nn[nH]n1)Cc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)C4)c3C)c2C)cc1OCc1cncc(C#N)c1.

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

The InChIKey is YMYHMXOHBKLARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45ClN8O4/c1-4-48(24-40-44-46-47-45-40)22-32-17-36(41)39(18-38(32)52-25-30-16-29(19-42)20-43-21-30)53-26-31-8-5-9-34(27(31)2)35-10-6-11-37(28(35)3)51-15-7-13-49-14-12-33(50)23-49/h5-6,8-11,16-18,20-21,33,50H,4,7,12-15,22-26H2,1-3H3,(H,44,45,46,47).

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

5-[[4-chloro-2-[[ethyl(2H-tetrazol-5-ylmethyl)amino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 737.31 g/mol, XLogP of 6.42, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-[[ethyl(2H-tetrazol-5-ylmethyl)amino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 174225178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).