8-[4-[[1-[4-[formyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-methyl-5-[(6-methyl-2-pyridinyl)carbamoyl]-2-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C46H54N12O4 — CID 167151705

About 8-[4-[[1-[4-[formyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-methyl-5-[(6-methyl-2-pyridinyl)carbamoyl]-2-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

8-[4-[[1-[4-[formyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-methyl-5-[(6-methyl-2-pyridinyl)carbamoyl]-2-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167151705) has the molecular formula C46H54N12O4 and a molecular weight of 839.02 g/mol. Its IUPAC name is 8-[4-[[1-[4-[formyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-methyl-5-[(6-methyl-2-pyridinyl)carbamoyl]-2-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

• Compound Name: 8-[4-[[1-[4-[formyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-methyl-5-[(6-methyl-2-pyridinyl)carbamoyl]-2-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• PubChem CID: 167151705
• Molecular Formula: C46H54N12O4
• Molecular Weight: 839.02 g/mol
• Exact Mass: 838.44
• IUPAC Name: 8-[4-[[1-[4-[formyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-methyl-5-[(6-methyl-2-pyridinyl)carbamoyl]-2-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• SMILES: CNC(=O)CCN(C=O)c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CCn4nc(-c6cc(C)c(C(=O)Nc7cccc(C)n7)cn6)c(C(N)=O)c4N5)CC3)CC2)cc1
• InChI: InChI=1S/C46H54N12O4/c1-30-25-39(49-27-37(30)46(62)52-40-6-4-5-31(2)50-40)43-42(44(47)61)45-51-38-12-11-36(26-33(38)15-20-58(45)53-43)56-23-21-54(22-24-56)28-32-13-17-55(18-14-32)34-7-9-35(10-8-34)57(29-59)19-16-41(60)48-3/h4-12,25-27,29,32,51H,13-24,28H2,1-3H3,(H2,47,61)(H,48,60)(H,50,52,62)
• InChIKey: BSEHHQZLUUYIQW-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 186.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.02
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[[1-[4-[formyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-methyl-5-[(6-methyl-2-pyridinyl)carbamoyl]-2-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The IUPAC name of 8-[4-[[1-[4-[formyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-methyl-5-[(6-methyl-2-pyridinyl)carbamoyl]-2-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167151705) is 8-[4-[[1-[4-[formyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-methyl-5-[(6-methyl-2-pyridinyl)carbamoyl]-2-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

What is the SMILES notation for 8-[4-[[1-[4-[formyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-methyl-5-[(6-methyl-2-pyridinyl)carbamoyl]-2-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The canonical SMILES for 8-[4-[[1-[4-[formyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-methyl-5-[(6-methyl-2-pyridinyl)carbamoyl]-2-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is CNC(=O)CCN(C=O)c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CCn4nc(-c6cc(C)c(C(=O)Nc7cccc(C)n7)cn6)c(C(N)=O)c4N5)CC3)CC2)cc1.

What is the InChIKey of 8-[4-[[1-[4-[formyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-methyl-5-[(6-methyl-2-pyridinyl)carbamoyl]-2-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The InChIKey is BSEHHQZLUUYIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N12O4/c1-30-25-39(49-27-37(30)46(62)52-40-6-4-5-31(2)50-40)43-42(44(47)61)45-51-38-12-11-36(26-33(38)15-20-58(45)53-43)56-23-21-54(22-24-56)28-32-13-17-55(18-14-32)34-7-9-35(10-8-34)57(29-59)19-16-41(60)48-3/h4-12,25-27,29,32,51H,13-24,28H2,1-3H3,(H2,47,61)(H,48,60)(H,50,52,62).

What are the key properties of 8-[4-[[1-[4-[formyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-methyl-5-[(6-methyl-2-pyridinyl)carbamoyl]-2-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

8-[4-[[1-[4-[formyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-methyl-5-[(6-methyl-2-pyridinyl)carbamoyl]-2-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 839.02 g/mol, XLogP of 4.75, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[[1-[4-[formyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-methyl-5-[(6-methyl-2-pyridinyl)carbamoyl]-2-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167151705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).