methyl 2-[4-[1-[2-[(4-chloro-3-methylphenyl)methyl]-4-oxo-4-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate

C38H49ClN6O5 — CID 135475429

About methyl 2-[4-[1-[2-[(4-chloro-3-methylphenyl)methyl]-4-oxo-4-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate

methyl 2-[4-[1-[2-[(4-chloro-3-methylphenyl)methyl]-4-oxo-4-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate (PubChem CID 135475429) has the molecular formula C38H49ClN6O5 and a molecular weight of 705.30 g/mol. Its IUPAC name is methyl 2-[4-[1-[2-[(4-chloro-3-methylphenyl)methyl]-4-oxo-4-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[1-[2-[(4-chloro-3-methylphenyl)methyl]-4-oxo-4-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate
• PubChem CID: 135475429
• Molecular Formula: C38H49ClN6O5
• Molecular Weight: 705.30 g/mol
• Exact Mass: 704.35
• IUPAC Name: methyl 2-[4-[1-[2-[(4-chloro-3-methylphenyl)methyl]-4-oxo-4-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate
• SMILES: COC(=O)CN1CCC(C2CCN(C(=O)C(CC(=O)N3CCC(n4nc(-c5ccccc5)[nH]c4=O)CC3)Cc3ccc(Cl)c(C)c3)CC2)CC1
• InChI: InChI=1S/C38H49ClN6O5/c1-26-22-27(8-9-33(26)39)23-31(37(48)44-18-12-29(13-19-44)28-10-16-42(17-11-28)25-35(47)50-2)24-34(46)43-20-14-32(15-21-43)45-38(49)40-36(41-45)30-6-4-3-5-7-30/h3-9,22,28-29,31-32H,10-21,23-25H2,1-2H3,(H,40,41,49)
• InChIKey: ZYIPIIWVNPJBPI-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.30
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-[2-[(4-chloro-3-methylphenyl)methyl]-4-oxo-4-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate?

The IUPAC name of methyl 2-[4-[1-[2-[(4-chloro-3-methylphenyl)methyl]-4-oxo-4-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate (CID 135475429) is methyl 2-[4-[1-[2-[(4-chloro-3-methylphenyl)methyl]-4-oxo-4-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate.

What is the SMILES notation for methyl 2-[4-[1-[2-[(4-chloro-3-methylphenyl)methyl]-4-oxo-4-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate?

The canonical SMILES for methyl 2-[4-[1-[2-[(4-chloro-3-methylphenyl)methyl]-4-oxo-4-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate is COC(=O)CN1CCC(C2CCN(C(=O)C(CC(=O)N3CCC(n4nc(-c5ccccc5)[nH]c4=O)CC3)Cc3ccc(Cl)c(C)c3)CC2)CC1.

What is the InChIKey of methyl 2-[4-[1-[2-[(4-chloro-3-methylphenyl)methyl]-4-oxo-4-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate?

The InChIKey is ZYIPIIWVNPJBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49ClN6O5/c1-26-22-27(8-9-33(26)39)23-31(37(48)44-18-12-29(13-19-44)28-10-16-42(17-11-28)25-35(47)50-2)24-34(46)43-20-14-32(15-21-43)45-38(49)40-36(41-45)30-6-4-3-5-7-30/h3-9,22,28-29,31-32H,10-21,23-25H2,1-2H3,(H,40,41,49).

What are the key properties of methyl 2-[4-[1-[2-[(4-chloro-3-methylphenyl)methyl]-4-oxo-4-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate?

methyl 2-[4-[1-[2-[(4-chloro-3-methylphenyl)methyl]-4-oxo-4-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate has a molecular weight of 705.30 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[1-[2-[(4-chloro-3-methylphenyl)methyl]-4-oxo-4-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 135475429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).