2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C29H30Cl2N6O2 — CID 135971424

About 2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 135971424) has the molecular formula C29H30Cl2N6O2 and a molecular weight of 565.51 g/mol. Its IUPAC name is 2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• PubChem CID: 135971424
• Molecular Formula: C29H30Cl2N6O2
• Molecular Weight: 565.51 g/mol
• Exact Mass: 564.18
• IUPAC Name: 2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• SMILES: CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(NCc4c(Cl)cccc4Cl)cc3)c(C(N)=O)c1N2
• InChI: InChI=1S/C29H30Cl2N6O2/c1-36(2)14-15-39-21-10-11-25-19(16-21)12-13-37-29(34-25)26(28(32)38)27(35-37)18-6-8-20(9-7-18)33-17-22-23(30)4-3-5-24(22)31/h3-11,16,33-34H,12-15,17H2,1-2H3,(H2,32,38)
• InChIKey: CQUYYMCZSYDWSJ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 97.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.51
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The IUPAC name of 2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 135971424) is 2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

What is the SMILES notation for 2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The canonical SMILES for 2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(NCc4c(Cl)cccc4Cl)cc3)c(C(N)=O)c1N2.

What is the InChIKey of 2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The InChIKey is CQUYYMCZSYDWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N6O2/c1-36(2)14-15-39-21-10-11-25-19(16-21)12-13-37-29(34-25)26(28(32)38)27(35-37)18-6-8-20(9-7-18)33-17-22-23(30)4-3-5-24(22)31/h3-11,16,33-34H,12-15,17H2,1-2H3,(H2,32,38).

What are the key properties of 2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 565.51 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 135971424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).