2-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide;ethyl 2-(4-bromo-2-methoxyanilino)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxylate

C52H55Br2N9O5 — CID 159048273

About 2-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide;ethyl 2-(4-bromo-2-methoxyanilino)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxylate

2-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide;ethyl 2-(4-bromo-2-methoxyanilino)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxylate (PubChem CID 159048273) has the molecular formula C52H55Br2N9O5 and a molecular weight of 1045.88 g/mol. Its IUPAC name is 2-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide;ethyl 2-(4-bromo-2-methoxyanilino)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxylate.

Molecular Properties

• Compound Name: 2-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide;ethyl 2-(4-bromo-2-methoxyanilino)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxylate
• PubChem CID: 159048273
• Molecular Formula: C52H55Br2N9O5
• Molecular Weight: 1045.88 g/mol
• Exact Mass: 1043.27
• IUPAC Name: 2-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide;ethyl 2-(4-bromo-2-methoxyanilino)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxylate
• SMILES: CCOC(=O)c1c2c(n(C)c1C)-c1nc(Nc3ccc(Br)cc3OC)ncc1CC2.CCc1cccc(CC)c1NC(=O)c1c2c(n(C)c1C)-c1nc(Nc3ccc(Br)cc3OC)ncc1CC2
• InChI: InChI=1S/C30H32BrN5O2.C22H23BrN4O3/c1-6-18-9-8-10-19(7-2)26(18)34-29(37)25-17(3)36(4)28-22(25)13-11-20-16-32-30(35-27(20)28)33-23-14-12-21(31)15-24(23)38-5;1-5-30-21(28)18-12(2)27(3)20-15(18)8-6-13-11-24-22(26-19(13)20)25-16-9-7-14(23)10-17(16)29-4/h8-10,12,14-16H,6-7,11,13H2,1-5H3,(H,34,37)(H,32,33,35);7,9-11H,5-6,8H2,1-4H3,(H,24,25,26)
• InChIKey: JWXUXRGPWCBDLO-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 159.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.88
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide;ethyl 2-(4-bromo-2-methoxyanilino)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxylate?

The IUPAC name of 2-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide;ethyl 2-(4-bromo-2-methoxyanilino)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxylate (CID 159048273) is 2-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide;ethyl 2-(4-bromo-2-methoxyanilino)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxylate.

What is the SMILES notation for 2-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide;ethyl 2-(4-bromo-2-methoxyanilino)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxylate?

The canonical SMILES for 2-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide;ethyl 2-(4-bromo-2-methoxyanilino)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxylate is CCOC(=O)c1c2c(n(C)c1C)-c1nc(Nc3ccc(Br)cc3OC)ncc1CC2.CCc1cccc(CC)c1NC(=O)c1c2c(n(C)c1C)-c1nc(Nc3ccc(Br)cc3OC)ncc1CC2.

What is the InChIKey of 2-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide;ethyl 2-(4-bromo-2-methoxyanilino)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxylate?

The InChIKey is JWXUXRGPWCBDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN5O2.C22H23BrN4O3/c1-6-18-9-8-10-19(7-2)26(18)34-29(37)25-17(3)36(4)28-22(25)13-11-20-16-32-30(35-27(20)28)33-23-14-12-21(31)15-24(23)38-5;1-5-30-21(28)18-12(2)27(3)20-15(18)8-6-13-11-24-22(26-19(13)20)25-16-9-7-14(23)10-17(16)29-4/h8-10,12,14-16H,6-7,11,13H2,1-5H3,(H,34,37)(H,32,33,35);7,9-11H,5-6,8H2,1-4H3,(H,24,25,26).

What are the key properties of 2-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide;ethyl 2-(4-bromo-2-methoxyanilino)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxylate?

2-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide;ethyl 2-(4-bromo-2-methoxyanilino)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxylate has a molecular weight of 1045.88 g/mol, XLogP of 11.36, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide;ethyl 2-(4-bromo-2-methoxyanilino)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxylate is sourced from PubChem (CID 159048273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).