N-(2,6-diethylphenyl)-1-methyl-8-[[1-[3-(methylamino)propylsulfonyl]piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;hydrochloride

C30H43ClN8O3S — CID 44556020

About N-(2,6-diethylphenyl)-1-methyl-8-[[1-[3-(methylamino)propylsulfonyl]piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;hydrochloride

N-(2,6-diethylphenyl)-1-methyl-8-[[1-[3-(methylamino)propylsulfonyl]piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;hydrochloride (PubChem CID 44556020) has the molecular formula C30H43ClN8O3S and a molecular weight of 631.25 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-1-methyl-8-[[1-[3-(methylamino)propylsulfonyl]piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(2,6-diethylphenyl)-1-methyl-8-[[1-[3-(methylamino)propylsulfonyl]piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;hydrochloride
• PubChem CID: 44556020
• Molecular Formula: C30H43ClN8O3S
• Molecular Weight: 631.25 g/mol
• Exact Mass: 630.29
• IUPAC Name: N-(2,6-diethylphenyl)-1-methyl-8-[[1-[3-(methylamino)propylsulfonyl]piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;hydrochloride
• SMILES: CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(S(=O)(=O)CCCNC)CC3)nc1-2.Cl
• InChI: InChI=1S/C30H42N8O3S.ClH/c1-5-20-9-7-10-21(6-2)25(20)34-29(39)27-24-12-11-22-19-32-30(35-26(22)28(24)37(4)36-27)33-23-13-16-38(17-14-23)42(40,41)18-8-15-31-3;/h7,9-10,19,23,31H,5-6,8,11-18H2,1-4H3,(H,34,39)(H,32,33,35);1H
• InChIKey: GWRLORAEHYDVSI-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 134.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.25
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(2,6-diethylphenyl)-1-methyl-8-[[1-[3-(methylamino)propylsulfonyl]piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;hydrochloride (CID 44556020) is N-(2,6-diethylphenyl)-1-methyl-8-[[1-[3-(methylamino)propylsulfonyl]piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;hydrochloride.

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

The canonical SMILES for N-(2,6-diethylphenyl)-1-methyl-8-[[1-[3-(methylamino)propylsulfonyl]piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;hydrochloride is CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(S(=O)(=O)CCCNC)CC3)nc1-2.Cl.

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

The InChIKey is GWRLORAEHYDVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N8O3S.ClH/c1-5-20-9-7-10-21(6-2)25(20)34-29(39)27-24-12-11-22-19-32-30(35-26(22)28(24)37(4)36-27)33-23-13-16-38(17-14-23)42(40,41)18-8-15-31-3;/h7,9-10,19,23,31H,5-6,8,11-18H2,1-4H3,(H,34,39)(H,32,33,35);1H.

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

N-(2,6-diethylphenyl)-1-methyl-8-[[1-[3-(methylamino)propylsulfonyl]piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;hydrochloride has a molecular weight of 631.25 g/mol, XLogP of 3.59, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-diethylphenyl)-1-methyl-8-[[1-[3-(methylamino)propylsulfonyl]piperidin-4-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 44556020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).