ethyl 4-(6,7-dimethoxy-5-nitro-4-oxoquinazolin-3-yl)butanoate

C16H19N3O7 — CID 10808807

IUPACethyl 4-(6,7-dimethoxy-5-nitro-4-oxoquinazolin-3-yl)butanoate
SMILESCCOC(=O)CCCn1cnc2cc(OC)c(OC)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C16H19N3O7/c1-4-26-12(20)6-5-7-18-9-17-10-8-11(24-2)15(25-3)14(19(22)23)13(10)16(18)21/h8-9H,4-7H2,1-3H3
InChIKeyUPTXQTWHXTYVCX-UHFFFAOYSA-N
MW365.34 g/mol
LogP1.67
Rot. Bonds8

About ethyl 4-(6,7-dimethoxy-5-nitro-4-oxoquinazolin-3-yl)butanoate

ethyl 4-(6,7-dimethoxy-5-nitro-4-oxoquinazolin-3-yl)butanoate (PubChem CID 10808807) has the molecular formula C16H19N3O7 and a molecular weight of 365.34 g/mol. Its IUPAC name is ethyl 4-(6,7-dimethoxy-5-nitro-4-oxoquinazolin-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(6,7-dimethoxy-5-nitro-4-oxoquinazolin-3-yl)butanoate
PubChem CID10808807
Molecular FormulaC16H19N3O7
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Nameethyl 4-(6,7-dimethoxy-5-nitro-4-oxoquinazolin-3-yl)butanoate
SMILESCCOC(=O)CCCn1cnc2cc(OC)c(OC)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C16H19N3O7/c1-4-26-12(20)6-5-7-18-9-17-10-8-11(24-2)15(25-3)14(19(22)23)13(10)16(18)21/h8-9H,4-7H2,1-3H3
InChIKeyUPTXQTWHXTYVCX-UHFFFAOYSA-N
XLogP1.67
TPSA122.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-(6,7-dimethoxy-5-nitro-4-oxoquinazolin-3-yl)butanoate 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

ethyl 4-(5-amino-6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 10735519
ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate
CID 59442402
ethyl 4-(4,5-difluoro-6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate
CID 11792503
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579
(2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 51476992
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55471286
3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one
CID 22326633
[2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55471770
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55562250
ethyl 4-(4-nitroimidazol-1-yl)butanoate
CID 20711251
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55539580
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)butanamide
CID 51276831

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6,7-dimethoxy-5-nitro-4-oxoquinazolin-3-yl)butanoate?
The IUPAC name of ethyl 4-(6,7-dimethoxy-5-nitro-4-oxoquinazolin-3-yl)butanoate (CID 10808807) is ethyl 4-(6,7-dimethoxy-5-nitro-4-oxoquinazolin-3-yl)butanoate.
What is the SMILES notation for ethyl 4-(6,7-dimethoxy-5-nitro-4-oxoquinazolin-3-yl)butanoate?
The canonical SMILES for ethyl 4-(6,7-dimethoxy-5-nitro-4-oxoquinazolin-3-yl)butanoate is CCOC(=O)CCCn1cnc2cc(OC)c(OC)c([N+](=O)[O-])c2c1=O.
What is the InChIKey of ethyl 4-(6,7-dimethoxy-5-nitro-4-oxoquinazolin-3-yl)butanoate?
The InChIKey is UPTXQTWHXTYVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O7/c1-4-26-12(20)6-5-7-18-9-17-10-8-11(24-2)15(25-3)14(19(22)23)13(10)16(18)21/h8-9H,4-7H2,1-3H3.
What are the key properties of ethyl 4-(6,7-dimethoxy-5-nitro-4-oxoquinazolin-3-yl)butanoate?
ethyl 4-(6,7-dimethoxy-5-nitro-4-oxoquinazolin-3-yl)butanoate has a molecular weight of 365.34 g/mol, XLogP of 1.67, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6,7-dimethoxy-5-nitro-4-oxoquinazolin-3-yl)butanoate is sourced from PubChem (CID 10808807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).