N-(2,6-diethylphenyl)-1-methyl-8-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C31H36N8O2 — CID 67076080

About N-(2,6-diethylphenyl)-1-methyl-8-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

N-(2,6-diethylphenyl)-1-methyl-8-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 67076080) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-1-methyl-8-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-diethylphenyl)-1-methyl-8-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• PubChem CID: 67076080
• Molecular Formula: C31H36N8O2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.30
• IUPAC Name: N-(2,6-diethylphenyl)-1-methyl-8-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• SMILES: CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)c4ccc[nH]4)CC3)nc1-2
• InChI: InChI=1S/C31H36N8O2/c1-4-19-8-6-9-20(5-2)25(19)35-29(40)27-23-12-11-21-18-33-31(36-26(21)28(23)38(3)37-27)34-22-13-16-39(17-14-22)30(41)24-10-7-15-32-24/h6-10,15,18,22,32H,4-5,11-14,16-17H2,1-3H3,(H,35,40)(H,33,34,36)
• InChIKey: FAVAADBOPBXJBZ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 120.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-1-methyl-8-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The IUPAC name of N-(2,6-diethylphenyl)-1-methyl-8-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 67076080) is N-(2,6-diethylphenyl)-1-methyl-8-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

What is the SMILES notation for N-(2,6-diethylphenyl)-1-methyl-8-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The canonical SMILES for N-(2,6-diethylphenyl)-1-methyl-8-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)c4ccc[nH]4)CC3)nc1-2.

What is the InChIKey of N-(2,6-diethylphenyl)-1-methyl-8-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The InChIKey is FAVAADBOPBXJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2/c1-4-19-8-6-9-20(5-2)25(19)35-29(40)27-23-12-11-21-18-33-31(36-26(21)28(23)38(3)37-27)34-22-13-16-39(17-14-22)30(41)24-10-7-15-32-24/h6-10,15,18,22,32H,4-5,11-14,16-17H2,1-3H3,(H,35,40)(H,33,34,36).

What are the key properties of N-(2,6-diethylphenyl)-1-methyl-8-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

N-(2,6-diethylphenyl)-1-methyl-8-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 552.68 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-diethylphenyl)-1-methyl-8-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 67076080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).