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

C29H31N7O3 — CID 135971386

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

8-[2-(dimethylamino)ethoxy]-2-[4-(phenylcarbamoylamino)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 135971386) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 8-[2-(dimethylamino)ethoxy]-2-[4-(phenylcarbamoylamino)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

• Compound Name: 8-[2-(dimethylamino)ethoxy]-2-[4-(phenylcarbamoylamino)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• PubChem CID: 135971386
• Molecular Formula: C29H31N7O3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: 8-[2-(dimethylamino)ethoxy]-2-[4-(phenylcarbamoylamino)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• SMILES: CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c(C(N)=O)c1N2
• InChI: InChI=1S/C29H31N7O3/c1-35(2)16-17-39-23-12-13-24-20(18-23)14-15-36-28(33-24)25(27(30)37)26(34-36)19-8-10-22(11-9-19)32-29(38)31-21-6-4-3-5-7-21/h3-13,18,33H,14-17H2,1-2H3,(H2,30,37)(H2,31,32,38)
• InChIKey: BHJYLPCXJRRFBV-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 126.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-[2-(dimethylamino)ethoxy]-2-[4-(phenylcarbamoylamino)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 135971386) is 8-[2-(dimethylamino)ethoxy]-2-[4-(phenylcarbamoylamino)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

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

The canonical SMILES for 8-[2-(dimethylamino)ethoxy]-2-[4-(phenylcarbamoylamino)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c(C(N)=O)c1N2.

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

The InChIKey is BHJYLPCXJRRFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-35(2)16-17-39-23-12-13-24-20(18-23)14-15-36-28(33-24)25(27(30)37)26(34-36)19-8-10-22(11-9-19)32-29(38)31-21-6-4-3-5-7-21/h3-13,18,33H,14-17H2,1-2H3,(H2,30,37)(H2,31,32,38).

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

8-[2-(dimethylamino)ethoxy]-2-[4-(phenylcarbamoylamino)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 4.53, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(dimethylamino)ethoxy]-2-[4-(phenylcarbamoylamino)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 135971386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).