ethyl 6-[(4-bromophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate

C20H16BrN3O5 — CID 11998969

IUPACethyl 6-[(4-bromophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
SMILESCCOC(=O)c1cc2cc3c(cc2nc1NC(=O)Nc1ccc(Br)cc1)OCO3
InChIInChI=1S/C20H16BrN3O5/c1-2-27-19(25)14-7-11-8-16-17(29-10-28-16)9-15(11)23-18(14)24-20(26)22-13-5-3-12(21)4-6-13/h3-9H,2,10H2,1H3,(H2,22,23,24,26)
InChIKeyRHVQPMVCAYIBGY-UHFFFAOYSA-N
MW458.27 g/mol
LogP4.55
Rot. Bonds4

About ethyl 6-[(4-bromophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate

ethyl 6-[(4-bromophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate (PubChem CID 11998969) has the molecular formula C20H16BrN3O5 and a molecular weight of 458.27 g/mol. Its IUPAC name is ethyl 6-[(4-bromophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-bromophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
PubChem CID11998969
Molecular FormulaC20H16BrN3O5
Molecular Weight458.27 g/mol
Exact Mass457.03
IUPAC Nameethyl 6-[(4-bromophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
SMILESCCOC(=O)c1cc2cc3c(cc2nc1NC(=O)Nc1ccc(Br)cc1)OCO3
InChIInChI=1S/C20H16BrN3O5/c1-2-27-19(25)14-7-11-8-16-17(29-10-28-16)9-15(11)23-18(14)24-20(26)22-13-5-3-12(21)4-6-13/h3-9H,2,10H2,1H3,(H2,22,23,24,26)
InChIKeyRHVQPMVCAYIBGY-UHFFFAOYSA-N
XLogP4.55
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[(4-bromophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-bromophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
The IUPAC name of ethyl 6-[(4-bromophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate (CID 11998969) is ethyl 6-[(4-bromophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate.
What is the SMILES notation for ethyl 6-[(4-bromophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
The canonical SMILES for ethyl 6-[(4-bromophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate is CCOC(=O)c1cc2cc3c(cc2nc1NC(=O)Nc1ccc(Br)cc1)OCO3.
What is the InChIKey of ethyl 6-[(4-bromophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
The InChIKey is RHVQPMVCAYIBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O5/c1-2-27-19(25)14-7-11-8-16-17(29-10-28-16)9-15(11)23-18(14)24-20(26)22-13-5-3-12(21)4-6-13/h3-9H,2,10H2,1H3,(H2,22,23,24,26).
What are the key properties of ethyl 6-[(4-bromophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
ethyl 6-[(4-bromophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate has a molecular weight of 458.27 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-bromophenyl)carbamoylamino]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate is sourced from PubChem (CID 11998969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).