methyl 2-[(2S,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoacetate

C22H30ClN7O3 — CID 146252877

IUPACmethyl 2-[(2S,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1C
InChIInChI=1S/C22H30ClN7O3/c1-14-12-30(17-7-9-28(10-8-17)22-25-21(24)26-27-22)18(11-15-3-5-16(23)6-4-15)13-29(14)19(31)20(32)33-2/h3-6,14,17-18H,7-13H2,1-2H3,(H3,24,25,26,27)/t14-,18-/m0/s1
InChIKeyPJLDFNJHCBDKPJ-KSSFIOAISA-N
MW475.98 g/mol
LogP1.33
Rot. Bonds4

About methyl 2-[(2S,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoacetate

methyl 2-[(2S,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoacetate (PubChem CID 146252877) has the molecular formula C22H30ClN7O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is methyl 2-[(2S,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(2S,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoacetate
PubChem CID146252877
Molecular FormulaC22H30ClN7O3
Molecular Weight475.98 g/mol
Exact Mass475.21
IUPAC Namemethyl 2-[(2S,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1C
InChIInChI=1S/C22H30ClN7O3/c1-14-12-30(17-7-9-28(10-8-17)22-25-21(24)26-27-22)18(11-15-3-5-16(23)6-4-15)13-29(14)19(31)20(32)33-2/h3-6,14,17-18H,7-13H2,1-2H3,(H3,24,25,26,27)/t14-,18-/m0/s1
InChIKeyPJLDFNJHCBDKPJ-KSSFIOAISA-N
XLogP1.33
TPSA120.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 2-[(2S,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[(2S,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoacetate (CID 146252877) is methyl 2-[(2S,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(2S,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(2S,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoacetate is COC(=O)C(=O)N1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1C.
What is the InChIKey of methyl 2-[(2S,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoacetate?
The InChIKey is PJLDFNJHCBDKPJ-KSSFIOAISA-N. The full InChI is InChI=1S/C22H30ClN7O3/c1-14-12-30(17-7-9-28(10-8-17)22-25-21(24)26-27-22)18(11-15-3-5-16(23)6-4-15)13-29(14)19(31)20(32)33-2/h3-6,14,17-18H,7-13H2,1-2H3,(H3,24,25,26,27)/t14-,18-/m0/s1.
What are the key properties of methyl 2-[(2S,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoacetate?
methyl 2-[(2S,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoacetate has a molecular weight of 475.98 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 146252877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).