methyl 4-[1-[4-(acetamidomethyl)phenyl]-2-hydrazinyl-1-(2-methyl-6-piperidin-1-ylphenyl)-2-oxoethyl]-5-bromo-2-methoxybenzoate

C32H37BrN4O5 — CID 91487085

IUPACmethyl 4-[1-[4-(acetamidomethyl)phenyl]-2-hydrazinyl-1-(2-methyl-6-piperidin-1-ylphenyl)-2-oxoethyl]-5-bromo-2-methoxybenzoate
SMILESCOC(=O)c1cc(Br)c(C(C(=O)NN)(c2ccc(CNC(C)=O)cc2)c2c(C)cccc2N2CCCCC2)cc1OC
InChIInChI=1S/C32H37BrN4O5/c1-20-9-8-10-27(37-15-6-5-7-16-37)29(20)32(31(40)36-34,23-13-11-22(12-14-23)19-35-21(2)38)25-18-28(41-3)24(17-26(25)33)30(39)42-4/h8-14,17-18H,5-7,15-16,19,34H2,1-4H3,(H,35,38)(H,36,40)
InChIKeyKLDFDIMJFFJQKD-UHFFFAOYSA-N
MW637.58 g/mol
LogP4.50
Rot. Bonds9

About methyl 4-[1-[4-(acetamidomethyl)phenyl]-2-hydrazinyl-1-(2-methyl-6-piperidin-1-ylphenyl)-2-oxoethyl]-5-bromo-2-methoxybenzoate

methyl 4-[1-[4-(acetamidomethyl)phenyl]-2-hydrazinyl-1-(2-methyl-6-piperidin-1-ylphenyl)-2-oxoethyl]-5-bromo-2-methoxybenzoate (PubChem CID 91487085) has the molecular formula C32H37BrN4O5 and a molecular weight of 637.58 g/mol. Its IUPAC name is methyl 4-[1-[4-(acetamidomethyl)phenyl]-2-hydrazinyl-1-(2-methyl-6-piperidin-1-ylphenyl)-2-oxoethyl]-5-bromo-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[4-(acetamidomethyl)phenyl]-2-hydrazinyl-1-(2-methyl-6-piperidin-1-ylphenyl)-2-oxoethyl]-5-bromo-2-methoxybenzoate
PubChem CID91487085
Molecular FormulaC32H37BrN4O5
Molecular Weight637.58 g/mol
Exact Mass636.19
IUPAC Namemethyl 4-[1-[4-(acetamidomethyl)phenyl]-2-hydrazinyl-1-(2-methyl-6-piperidin-1-ylphenyl)-2-oxoethyl]-5-bromo-2-methoxybenzoate
SMILESCOC(=O)c1cc(Br)c(C(C(=O)NN)(c2ccc(CNC(C)=O)cc2)c2c(C)cccc2N2CCCCC2)cc1OC
InChIInChI=1S/C32H37BrN4O5/c1-20-9-8-10-27(37-15-6-5-7-16-37)29(20)32(31(40)36-34,23-13-11-22(12-14-23)19-35-21(2)38)25-18-28(41-3)24(17-26(25)33)30(39)42-4/h8-14,17-18H,5-7,15-16,19,34H2,1-4H3,(H,35,38)(H,36,40)
InChIKeyKLDFDIMJFFJQKD-UHFFFAOYSA-N
XLogP4.50
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.58
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[4-(acetamidomethyl)phenyl]-2-hydrazinyl-1-(2-methyl-6-piperidin-1-ylphenyl)-2-oxoethyl]-5-bromo-2-methoxybenzoate?
The IUPAC name of methyl 4-[1-[4-(acetamidomethyl)phenyl]-2-hydrazinyl-1-(2-methyl-6-piperidin-1-ylphenyl)-2-oxoethyl]-5-bromo-2-methoxybenzoate (CID 91487085) is methyl 4-[1-[4-(acetamidomethyl)phenyl]-2-hydrazinyl-1-(2-methyl-6-piperidin-1-ylphenyl)-2-oxoethyl]-5-bromo-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[1-[4-(acetamidomethyl)phenyl]-2-hydrazinyl-1-(2-methyl-6-piperidin-1-ylphenyl)-2-oxoethyl]-5-bromo-2-methoxybenzoate?
The canonical SMILES for methyl 4-[1-[4-(acetamidomethyl)phenyl]-2-hydrazinyl-1-(2-methyl-6-piperidin-1-ylphenyl)-2-oxoethyl]-5-bromo-2-methoxybenzoate is COC(=O)c1cc(Br)c(C(C(=O)NN)(c2ccc(CNC(C)=O)cc2)c2c(C)cccc2N2CCCCC2)cc1OC.
What is the InChIKey of methyl 4-[1-[4-(acetamidomethyl)phenyl]-2-hydrazinyl-1-(2-methyl-6-piperidin-1-ylphenyl)-2-oxoethyl]-5-bromo-2-methoxybenzoate?
The InChIKey is KLDFDIMJFFJQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrN4O5/c1-20-9-8-10-27(37-15-6-5-7-16-37)29(20)32(31(40)36-34,23-13-11-22(12-14-23)19-35-21(2)38)25-18-28(41-3)24(17-26(25)33)30(39)42-4/h8-14,17-18H,5-7,15-16,19,34H2,1-4H3,(H,35,38)(H,36,40).
What are the key properties of methyl 4-[1-[4-(acetamidomethyl)phenyl]-2-hydrazinyl-1-(2-methyl-6-piperidin-1-ylphenyl)-2-oxoethyl]-5-bromo-2-methoxybenzoate?
methyl 4-[1-[4-(acetamidomethyl)phenyl]-2-hydrazinyl-1-(2-methyl-6-piperidin-1-ylphenyl)-2-oxoethyl]-5-bromo-2-methoxybenzoate has a molecular weight of 637.58 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[4-(acetamidomethyl)phenyl]-2-hydrazinyl-1-(2-methyl-6-piperidin-1-ylphenyl)-2-oxoethyl]-5-bromo-2-methoxybenzoate is sourced from PubChem (CID 91487085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).