7,8-dimethoxy-4-methyl-1-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C26H35N5O3 — CID 123809260

About 7,8-dimethoxy-4-methyl-1-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

7,8-dimethoxy-4-methyl-1-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 123809260) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 7,8-dimethoxy-4-methyl-1-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 7,8-dimethoxy-4-methyl-1-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
• PubChem CID: 123809260
• Molecular Formula: C26H35N5O3
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.27
• IUPAC Name: 7,8-dimethoxy-4-methyl-1-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
• SMILES: COc1cc2c(cc1OC)C(c1ccc(N(C)C3CCN(C)CC3)cc1)=NN(C(N)=O)C(C)C2
• InChI: InChI=1S/C26H35N5O3/c1-17-14-19-15-23(33-4)24(34-5)16-22(19)25(28-31(17)26(27)32)18-6-8-20(9-7-18)30(3)21-10-12-29(2)13-11-21/h6-9,15-17,21H,10-14H2,1-5H3,(H2,27,32)
• InChIKey: ROYRTVSIBVIYAJ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 83.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-4-methyl-1-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

The IUPAC name of 7,8-dimethoxy-4-methyl-1-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 123809260) is 7,8-dimethoxy-4-methyl-1-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

What is the SMILES notation for 7,8-dimethoxy-4-methyl-1-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

The canonical SMILES for 7,8-dimethoxy-4-methyl-1-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is COc1cc2c(cc1OC)C(c1ccc(N(C)C3CCN(C)CC3)cc1)=NN(C(N)=O)C(C)C2.

What is the InChIKey of 7,8-dimethoxy-4-methyl-1-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

The InChIKey is ROYRTVSIBVIYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-17-14-19-15-23(33-4)24(34-5)16-22(19)25(28-31(17)26(27)32)18-6-8-20(9-7-18)30(3)21-10-12-29(2)13-11-21/h6-9,15-17,21H,10-14H2,1-5H3,(H2,27,32).

What are the key properties of 7,8-dimethoxy-4-methyl-1-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

7,8-dimethoxy-4-methyl-1-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 465.60 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-dimethoxy-4-methyl-1-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 123809260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).