N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid

C54H61N13O7 — CID 160822913

About N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid

N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid (PubChem CID 160822913) has the molecular formula C54H61N13O7 and a molecular weight of 1004.17 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid.

Molecular Properties

• Compound Name: N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid
• PubChem CID: 160822913
• Molecular Formula: C54H61N13O7
• Molecular Weight: 1004.17 g/mol
• Exact Mass: 1003.48
• IUPAC Name: N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid
• SMILES: CCc1cccc(CC)c1NC(=O)c1noc2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc1-2.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1onc(C(=O)O)c1CC2
• InChI: InChI=1S/C32H37N7O3.C22H24N6O4/c1-5-20-8-7-9-21(6-2)27(20)35-31(40)29-24-12-10-22-19-33-32(36-28(22)30(24)42-37-29)34-25-13-11-23(18-26(25)41-4)39-16-14-38(3)15-17-39;1-27-7-9-28(10-8-27)14-4-6-16(17(11-14)31-2)24-22-23-12-13-3-5-15-19(21(29)30)26-32-20(15)18(13)25-22/h7-9,11,13,18-19H,5-6,10,12,14-17H2,1-4H3,(H,35,40)(H,33,34,36);4,6,11-12H,3,5,7-10H2,1-2H3,(H,29,30)(H,23,24,25)
• InChIKey: SFTYHCZMBARVAM-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 225.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.17
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid?

The IUPAC name of N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid (CID 160822913) is N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid.

What is the SMILES notation for N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid?

The canonical SMILES for N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid is CCc1cccc(CC)c1NC(=O)c1noc2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc1-2.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1onc(C(=O)O)c1CC2.

What is the InChIKey of N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid?

The InChIKey is SFTYHCZMBARVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O3.C22H24N6O4/c1-5-20-8-7-9-21(6-2)27(20)35-31(40)29-24-12-10-22-19-33-32(36-28(22)30(24)42-37-29)34-25-13-11-23(18-26(25)41-4)39-16-14-38(3)15-17-39;1-27-7-9-28(10-8-27)14-4-6-16(17(11-14)31-2)24-22-23-12-13-3-5-15-19(21(29)30)26-32-20(15)18(13)25-22/h7-9,11,13,18-19H,5-6,10,12,14-17H2,1-4H3,(H,35,40)(H,33,34,36);4,6,11-12H,3,5,7-10H2,1-2H3,(H,29,30)(H,23,24,25).

What are the key properties of N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid?

N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid has a molecular weight of 1004.17 g/mol, XLogP of 7.54, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid is sourced from PubChem (CID 160822913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).