[2-(2-nitroanilino)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate

C22H20N4O6 — CID 39751306

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2c(=O)n1C1CC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H20N4O6/c27-20(24-17-7-3-4-8-18(17)26(30)31)13-32-21(28)12-11-19-23-16-6-2-1-5-15(16)22(29)25(19)14-9-10-14/h1-8,14H,9-13H2,(H,24,27)
InChIKeyNFZQGYCBDGELCU-UHFFFAOYSA-N
MW436.42 g/mol
LogP2.75
Rot. Bonds8

About [2-(2-nitroanilino)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate

[2-(2-nitroanilino)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate (PubChem CID 39751306) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
PubChem CID39751306
Molecular FormulaC22H20N4O6
Molecular Weight436.42 g/mol
Exact Mass436.14
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2c(=O)n1C1CC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H20N4O6/c27-20(24-17-7-3-4-8-18(17)26(30)31)13-32-21(28)12-11-19-23-16-6-2-1-5-15(16)22(29)25(19)14-9-10-14/h1-8,14H,9-13H2,(H,24,27)
InChIKeyNFZQGYCBDGELCU-UHFFFAOYSA-N
XLogP2.75
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(2-nitroanilino)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methoxy-2-oxoethyl) 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 43050906
[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 46809068
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoic acid
CID 7131753
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 33421215
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 43025402
methyl 5-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoyloxymethyl]furan-2-carboxylate
CID 43025388
methyl 2-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580760
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 43029303
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-(9H-xanthen-9-yl)propanamide
CID 56547700
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]propanamide
CID 55515218
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 55362071
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009414

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate (CID 39751306) is [2-(2-nitroanilino)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate is O=C(COC(=O)CCc1nc2ccccc2c(=O)n1C1CC1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?
The InChIKey is NFZQGYCBDGELCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6/c27-20(24-17-7-3-4-8-18(17)26(30)31)13-32-21(28)12-11-19-23-16-6-2-1-5-15(16)22(29)25(19)14-9-10-14/h1-8,14H,9-13H2,(H,24,27).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?
[2-(2-nitroanilino)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate has a molecular weight of 436.42 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate is sourced from PubChem (CID 39751306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).