[4-[3-methoxy-2-[(2-methoxy-2-oxoacetyl)amino]-3-oxopropyl]phenyl] 3-(piperazin-1-ylmethyl)benzoate

C25H29N3O7 — CID 123212526

IUPAC[4-[3-methoxy-2-[(2-methoxy-2-oxoacetyl)amino]-3-oxopropyl]phenyl] 3-(piperazin-1-ylmethyl)benzoate
SMILESCOC(=O)C(=O)NC(Cc1ccc(OC(=O)c2cccc(CN3CCNCC3)c2)cc1)C(=O)OC
InChIInChI=1S/C25H29N3O7/c1-33-24(31)21(27-22(29)25(32)34-2)15-17-6-8-20(9-7-17)35-23(30)19-5-3-4-18(14-19)16-28-12-10-26-11-13-28/h3-9,14,21,26H,10-13,15-16H2,1-2H3,(H,27,29)
InChIKeyVSXXAXACMFGIDJ-UHFFFAOYSA-N
MW483.52 g/mol
LogP0.68
Rot. Bonds8

About [4-[3-methoxy-2-[(2-methoxy-2-oxoacetyl)amino]-3-oxopropyl]phenyl] 3-(piperazin-1-ylmethyl)benzoate

[4-[3-methoxy-2-[(2-methoxy-2-oxoacetyl)amino]-3-oxopropyl]phenyl] 3-(piperazin-1-ylmethyl)benzoate (PubChem CID 123212526) has the molecular formula C25H29N3O7 and a molecular weight of 483.52 g/mol. Its IUPAC name is [4-[3-methoxy-2-[(2-methoxy-2-oxoacetyl)amino]-3-oxopropyl]phenyl] 3-(piperazin-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[4-[3-methoxy-2-[(2-methoxy-2-oxoacetyl)amino]-3-oxopropyl]phenyl] 3-(piperazin-1-ylmethyl)benzoate
PubChem CID123212526
Molecular FormulaC25H29N3O7
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Name[4-[3-methoxy-2-[(2-methoxy-2-oxoacetyl)amino]-3-oxopropyl]phenyl] 3-(piperazin-1-ylmethyl)benzoate
SMILESCOC(=O)C(=O)NC(Cc1ccc(OC(=O)c2cccc(CN3CCNCC3)c2)cc1)C(=O)OC
InChIInChI=1S/C25H29N3O7/c1-33-24(31)21(27-22(29)25(32)34-2)15-17-6-8-20(9-7-17)35-23(30)19-5-3-4-18(14-19)16-28-12-10-26-11-13-28/h3-9,14,21,26H,10-13,15-16H2,1-2H3,(H,27,29)
InChIKeyVSXXAXACMFGIDJ-UHFFFAOYSA-N
XLogP0.68
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate
CID 14334484
methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate
CID 45377600
4-methoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 44573499
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966
N-(3-methylbutyl)-3-(piperazin-1-ylmethyl)benzamide
CID 82166284
3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride
CID 119906487
methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate
CID 42946802
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345
methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate
CID 82353020
[3-(piperazin-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 10755739
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperazin-1-ylmethanone;dihydrochloride
CID 119402312
methyl 3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate
CID 108799703

Frequently Asked Questions

What is the IUPAC name of [4-[3-methoxy-2-[(2-methoxy-2-oxoacetyl)amino]-3-oxopropyl]phenyl] 3-(piperazin-1-ylmethyl)benzoate?
The IUPAC name of [4-[3-methoxy-2-[(2-methoxy-2-oxoacetyl)amino]-3-oxopropyl]phenyl] 3-(piperazin-1-ylmethyl)benzoate (CID 123212526) is [4-[3-methoxy-2-[(2-methoxy-2-oxoacetyl)amino]-3-oxopropyl]phenyl] 3-(piperazin-1-ylmethyl)benzoate.
What is the SMILES notation for [4-[3-methoxy-2-[(2-methoxy-2-oxoacetyl)amino]-3-oxopropyl]phenyl] 3-(piperazin-1-ylmethyl)benzoate?
The canonical SMILES for [4-[3-methoxy-2-[(2-methoxy-2-oxoacetyl)amino]-3-oxopropyl]phenyl] 3-(piperazin-1-ylmethyl)benzoate is COC(=O)C(=O)NC(Cc1ccc(OC(=O)c2cccc(CN3CCNCC3)c2)cc1)C(=O)OC.
What is the InChIKey of [4-[3-methoxy-2-[(2-methoxy-2-oxoacetyl)amino]-3-oxopropyl]phenyl] 3-(piperazin-1-ylmethyl)benzoate?
The InChIKey is VSXXAXACMFGIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7/c1-33-24(31)21(27-22(29)25(32)34-2)15-17-6-8-20(9-7-17)35-23(30)19-5-3-4-18(14-19)16-28-12-10-26-11-13-28/h3-9,14,21,26H,10-13,15-16H2,1-2H3,(H,27,29).
What are the key properties of [4-[3-methoxy-2-[(2-methoxy-2-oxoacetyl)amino]-3-oxopropyl]phenyl] 3-(piperazin-1-ylmethyl)benzoate?
[4-[3-methoxy-2-[(2-methoxy-2-oxoacetyl)amino]-3-oxopropyl]phenyl] 3-(piperazin-1-ylmethyl)benzoate has a molecular weight of 483.52 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-methoxy-2-[(2-methoxy-2-oxoacetyl)amino]-3-oxopropyl]phenyl] 3-(piperazin-1-ylmethyl)benzoate is sourced from PubChem (CID 123212526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).