dimethyl 5-[[(2S)-4-methoxy-2-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]benzene-1,3-dicarboxylate

C20H27N3O7 — CID 7126680

IUPACdimethyl 5-[[(2S)-4-methoxy-2-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)C[C@@H](C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)N1CCN(C)CC1
InChIInChI=1S/C20H27N3O7/c1-22-5-7-23(8-6-22)16(12-17(24)28-2)18(25)21-15-10-13(19(26)29-3)9-14(11-15)20(27)30-4/h9-11,16H,5-8,12H2,1-4H3,(H,21,25)/t16-/m0/s1
InChIKeyIXHNRDLPUQNHKD-INIZCTEOSA-N
MW421.45 g/mol
LogP0.38
Rot. Bonds7

About dimethyl 5-[[(2S)-4-methoxy-2-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(2S)-4-methoxy-2-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 7126680) has the molecular formula C20H27N3O7 and a molecular weight of 421.45 g/mol. Its IUPAC name is dimethyl 5-[[(2S)-4-methoxy-2-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(2S)-4-methoxy-2-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]benzene-1,3-dicarboxylate
PubChem CID7126680
Molecular FormulaC20H27N3O7
Molecular Weight421.45 g/mol
Exact Mass421.18
IUPAC Namedimethyl 5-[[(2S)-4-methoxy-2-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)C[C@@H](C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)N1CCN(C)CC1
InChIInChI=1S/C20H27N3O7/c1-22-5-7-23(8-6-22)16(12-17(24)28-2)18(25)21-15-10-13(19(26)29-3)9-14(11-15)20(27)30-4/h9-11,16H,5-8,12H2,1-4H3,(H,21,25)/t16-/m0/s1
InChIKeyIXHNRDLPUQNHKD-INIZCTEOSA-N
XLogP0.38
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(2S)-4-methoxy-2-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(2S)-4-methoxy-2-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]benzene-1,3-dicarboxylate (CID 7126680) is dimethyl 5-[[(2S)-4-methoxy-2-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(2S)-4-methoxy-2-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(2S)-4-methoxy-2-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]benzene-1,3-dicarboxylate is COC(=O)C[C@@H](C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)N1CCN(C)CC1.
What is the InChIKey of dimethyl 5-[[(2S)-4-methoxy-2-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is IXHNRDLPUQNHKD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O7/c1-22-5-7-23(8-6-22)16(12-17(24)28-2)18(25)21-15-10-13(19(26)29-3)9-14(11-15)20(27)30-4/h9-11,16H,5-8,12H2,1-4H3,(H,21,25)/t16-/m0/s1.
What are the key properties of dimethyl 5-[[(2S)-4-methoxy-2-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(2S)-4-methoxy-2-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 421.45 g/mol, XLogP of 0.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(2S)-4-methoxy-2-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 7126680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).