N-(2,6-diethylphenyl)-8-[4-[4-(dimethylamino)piperidine-1-carbonyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C36H44N8O3 — CID 44555517

About N-(2,6-diethylphenyl)-8-[4-[4-(dimethylamino)piperidine-1-carbonyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

N-(2,6-diethylphenyl)-8-[4-[4-(dimethylamino)piperidine-1-carbonyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 44555517) has the molecular formula C36H44N8O3 and a molecular weight of 636.80 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-8-[4-[4-(dimethylamino)piperidine-1-carbonyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-diethylphenyl)-8-[4-[4-(dimethylamino)piperidine-1-carbonyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• PubChem CID: 44555517
• Molecular Formula: C36H44N8O3
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.35
• IUPAC Name: N-(2,6-diethylphenyl)-8-[4-[4-(dimethylamino)piperidine-1-carbonyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• SMILES: CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC(N(C)C)CC4)cc3OC)nc1-2
• InChI: InChI=1S/C36H44N8O3/c1-7-22-10-9-11-23(8-2)30(22)39-34(45)32-27-14-12-25-21-37-36(40-31(25)33(27)43(5)41-32)38-28-15-13-24(20-29(28)47-6)35(46)44-18-16-26(17-19-44)42(3)4/h9-11,13,15,20-21,26H,7-8,12,14,16-19H2,1-6H3,(H,39,45)(H,37,38,40)
• InChIKey: COJCXGYVLBGQIH-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-8-[4-[4-(dimethylamino)piperidine-1-carbonyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The IUPAC name of N-(2,6-diethylphenyl)-8-[4-[4-(dimethylamino)piperidine-1-carbonyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 44555517) is N-(2,6-diethylphenyl)-8-[4-[4-(dimethylamino)piperidine-1-carbonyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

What is the SMILES notation for N-(2,6-diethylphenyl)-8-[4-[4-(dimethylamino)piperidine-1-carbonyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The canonical SMILES for N-(2,6-diethylphenyl)-8-[4-[4-(dimethylamino)piperidine-1-carbonyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC(N(C)C)CC4)cc3OC)nc1-2.

What is the InChIKey of N-(2,6-diethylphenyl)-8-[4-[4-(dimethylamino)piperidine-1-carbonyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The InChIKey is COJCXGYVLBGQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N8O3/c1-7-22-10-9-11-23(8-2)30(22)39-34(45)32-27-14-12-25-21-37-36(40-31(25)33(27)43(5)41-32)38-28-15-13-24(20-29(28)47-6)35(46)44-18-16-26(17-19-44)42(3)4/h9-11,13,15,20-21,26H,7-8,12,14,16-19H2,1-6H3,(H,39,45)(H,37,38,40).

What are the key properties of N-(2,6-diethylphenyl)-8-[4-[4-(dimethylamino)piperidine-1-carbonyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

N-(2,6-diethylphenyl)-8-[4-[4-(dimethylamino)piperidine-1-carbonyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 636.80 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-diethylphenyl)-8-[4-[4-(dimethylamino)piperidine-1-carbonyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 44555517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).