ethyl 2-[1,3-benzodioxol-5-ylmethyl-(6-nitro-7-piperazin-1-ylquinazolin-4-yl)amino]acetate

C24H26N6O6 — CID 101258378

IUPACethyl 2-[1,3-benzodioxol-5-ylmethyl-(6-nitro-7-piperazin-1-ylquinazolin-4-yl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccc2c(c1)OCO2)c1ncnc2cc(N3CCNCC3)c([N+](=O)[O-])cc12
InChIInChI=1S/C24H26N6O6/c1-2-34-23(31)13-29(12-16-3-4-21-22(9-16)36-15-35-21)24-17-10-20(30(32)33)19(11-18(17)26-14-27-24)28-7-5-25-6-8-28/h3-4,9-11,14,25H,2,5-8,12-13,15H2,1H3
InChIKeyAFWGAAUCDDFMTN-UHFFFAOYSA-N
MW494.51 g/mol
LogP2.25
Rot. Bonds8

About ethyl 2-[1,3-benzodioxol-5-ylmethyl-(6-nitro-7-piperazin-1-ylquinazolin-4-yl)amino]acetate

ethyl 2-[1,3-benzodioxol-5-ylmethyl-(6-nitro-7-piperazin-1-ylquinazolin-4-yl)amino]acetate (PubChem CID 101258378) has the molecular formula C24H26N6O6 and a molecular weight of 494.51 g/mol. Its IUPAC name is ethyl 2-[1,3-benzodioxol-5-ylmethyl-(6-nitro-7-piperazin-1-ylquinazolin-4-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[1,3-benzodioxol-5-ylmethyl-(6-nitro-7-piperazin-1-ylquinazolin-4-yl)amino]acetate
PubChem CID101258378
Molecular FormulaC24H26N6O6
Molecular Weight494.51 g/mol
Exact Mass494.19
IUPAC Nameethyl 2-[1,3-benzodioxol-5-ylmethyl-(6-nitro-7-piperazin-1-ylquinazolin-4-yl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccc2c(c1)OCO2)c1ncnc2cc(N3CCNCC3)c([N+](=O)[O-])cc12
InChIInChI=1S/C24H26N6O6/c1-2-34-23(31)13-29(12-16-3-4-21-22(9-16)36-15-35-21)24-17-10-20(30(32)33)19(11-18(17)26-14-27-24)28-7-5-25-6-8-28/h3-4,9-11,14,25H,2,5-8,12-13,15H2,1H3
InChIKeyAFWGAAUCDDFMTN-UHFFFAOYSA-N
XLogP2.25
TPSA132.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[1,3-benzodioxol-5-ylmethyl-(6-nitro-7-piperazin-1-ylquinazolin-4-yl)amino]acetate with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine
CID 11728952
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylquinazolin-4-amine
CID 24607854
methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 3703126
4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide
CID 134051274
ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate
CID 62027413
6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid
CID 58324474
ethyl 2-[benzyl-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]acetate
CID 5154434
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate
CID 139838762
N-[3-(2-fluorophenyl)propyl]-6-nitro-7-piperazin-1-ylquinazolin-4-amine
CID 70102462
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetate
CID 115257414
4-[2-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-7-piperazin-1-ylquinazoline
CID 70099558

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1,3-benzodioxol-5-ylmethyl-(6-nitro-7-piperazin-1-ylquinazolin-4-yl)amino]acetate?
The IUPAC name of ethyl 2-[1,3-benzodioxol-5-ylmethyl-(6-nitro-7-piperazin-1-ylquinazolin-4-yl)amino]acetate (CID 101258378) is ethyl 2-[1,3-benzodioxol-5-ylmethyl-(6-nitro-7-piperazin-1-ylquinazolin-4-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[1,3-benzodioxol-5-ylmethyl-(6-nitro-7-piperazin-1-ylquinazolin-4-yl)amino]acetate?
The canonical SMILES for ethyl 2-[1,3-benzodioxol-5-ylmethyl-(6-nitro-7-piperazin-1-ylquinazolin-4-yl)amino]acetate is CCOC(=O)CN(Cc1ccc2c(c1)OCO2)c1ncnc2cc(N3CCNCC3)c([N+](=O)[O-])cc12.
What is the InChIKey of ethyl 2-[1,3-benzodioxol-5-ylmethyl-(6-nitro-7-piperazin-1-ylquinazolin-4-yl)amino]acetate?
The InChIKey is AFWGAAUCDDFMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O6/c1-2-34-23(31)13-29(12-16-3-4-21-22(9-16)36-15-35-21)24-17-10-20(30(32)33)19(11-18(17)26-14-27-24)28-7-5-25-6-8-28/h3-4,9-11,14,25H,2,5-8,12-13,15H2,1H3.
What are the key properties of ethyl 2-[1,3-benzodioxol-5-ylmethyl-(6-nitro-7-piperazin-1-ylquinazolin-4-yl)amino]acetate?
ethyl 2-[1,3-benzodioxol-5-ylmethyl-(6-nitro-7-piperazin-1-ylquinazolin-4-yl)amino]acetate has a molecular weight of 494.51 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1,3-benzodioxol-5-ylmethyl-(6-nitro-7-piperazin-1-ylquinazolin-4-yl)amino]acetate is sourced from PubChem (CID 101258378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).