N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-(1-ethylsulfonylpiperidin-4-yl)propanamide;N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;hydrochloride

C58H71Cl3N12O6S — CID 161170714

About N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-(1-ethylsulfonylpiperidin-4-yl)propanamide;N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;hydrochloride

N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-(1-ethylsulfonylpiperidin-4-yl)propanamide;N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;hydrochloride (PubChem CID 161170714) has the molecular formula C58H71Cl3N12O6S and a molecular weight of 1170.71 g/mol. Its IUPAC name is N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-(1-ethylsulfonylpiperidin-4-yl)propanamide;N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-(1-ethylsulfonylpiperidin-4-yl)propanamide;N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;hydrochloride
• PubChem CID: 161170714
• Molecular Formula: C58H71Cl3N12O6S
• Molecular Weight: 1170.71 g/mol
• Exact Mass: 1168.44
• IUPAC Name: N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-(1-ethylsulfonylpiperidin-4-yl)propanamide;N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;hydrochloride
• SMILES: CCS(=O)(=O)N1CCC(CCC(=O)NCc2ccc(C(=O)N3Cc4cnn(C)c4Nc4cc(Cl)ccc43)c(C)c2)CC1.Cc1cc(CNC(=O)CCC2CCNCC2)ccc1C(=O)N1Cc2cnn(C)c2Nc2cc(Cl)ccc21.Cl
• InChI: InChI=1S/C30H37ClN6O4S.C28H33ClN6O2.ClH/c1-4-42(40,41)36-13-11-21(12-14-36)6-10-28(38)32-17-22-5-8-25(20(2)15-22)30(39)37-19-23-18-33-35(3)29(23)34-26-16-24(31)7-9-27(26)37;1-18-13-20(15-31-26(36)8-4-19-9-11-30-12-10-19)3-6-23(18)28(37)35-17-21-16-32-34(2)27(21)33-24-14-22(29)5-7-25(24)35;/h5,7-9,15-16,18,21,34H,4,6,10-14,17,19H2,1-3H3,(H,32,38);3,5-7,13-14,16,19,30,33H,4,8-12,15,17H2,1-2H3,(H,31,36);1H
• InChIKey: BENQRDJVBLTSMD-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 207.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.71
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-(1-ethylsulfonylpiperidin-4-yl)propanamide;N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;hydrochloride?

The IUPAC name of N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-(1-ethylsulfonylpiperidin-4-yl)propanamide;N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;hydrochloride (CID 161170714) is N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-(1-ethylsulfonylpiperidin-4-yl)propanamide;N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;hydrochloride.

What is the SMILES notation for N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-(1-ethylsulfonylpiperidin-4-yl)propanamide;N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;hydrochloride?

The canonical SMILES for N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-(1-ethylsulfonylpiperidin-4-yl)propanamide;N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;hydrochloride is CCS(=O)(=O)N1CCC(CCC(=O)NCc2ccc(C(=O)N3Cc4cnn(C)c4Nc4cc(Cl)ccc43)c(C)c2)CC1.Cc1cc(CNC(=O)CCC2CCNCC2)ccc1C(=O)N1Cc2cnn(C)c2Nc2cc(Cl)ccc21.Cl.

What is the InChIKey of N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-(1-ethylsulfonylpiperidin-4-yl)propanamide;N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;hydrochloride?

The InChIKey is BENQRDJVBLTSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O4S.C28H33ClN6O2.ClH/c1-4-42(40,41)36-13-11-21(12-14-36)6-10-28(38)32-17-22-5-8-25(20(2)15-22)30(39)37-19-23-18-33-35(3)29(23)34-26-16-24(31)7-9-27(26)37;1-18-13-20(15-31-26(36)8-4-19-9-11-30-12-10-19)3-6-23(18)28(37)35-17-21-16-32-34(2)27(21)33-24-14-22(29)5-7-25(24)35;/h5,7-9,15-16,18,21,34H,4,6,10-14,17,19H2,1-3H3,(H,32,38);3,5-7,13-14,16,19,30,33H,4,8-12,15,17H2,1-2H3,(H,31,36);1H.

What are the key properties of N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-(1-ethylsulfonylpiperidin-4-yl)propanamide;N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;hydrochloride?

N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-(1-ethylsulfonylpiperidin-4-yl)propanamide;N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;hydrochloride has a molecular weight of 1170.71 g/mol, XLogP of 9.85, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-(1-ethylsulfonylpiperidin-4-yl)propanamide;N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;hydrochloride is sourced from PubChem (CID 161170714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).