3-benzyl-N-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide

C25H35N5O — CID 67001787

About 3-benzyl-N-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide

3-benzyl-N-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide (PubChem CID 67001787) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is 3-benzyl-N-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide.

Molecular Properties

• Compound Name: 3-benzyl-N-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
• PubChem CID: 67001787
• Molecular Formula: C25H35N5O
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.28
• IUPAC Name: 3-benzyl-N-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
• SMILES: CN(C)CCCNC(=O)N1Cc2ccccc2N2CCN(Cc3ccccc3)CC2C1
• InChI: InChI=1S/C25H35N5O/c1-27(2)14-8-13-26-25(31)29-18-22-11-6-7-12-24(22)30-16-15-28(19-23(30)20-29)17-21-9-4-3-5-10-21/h3-7,9-12,23H,8,13-20H2,1-2H3,(H,26,31)
• InChIKey: OWSGGTKYTJVCNU-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 42.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.59
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide?

The IUPAC name of 3-benzyl-N-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide (CID 67001787) is 3-benzyl-N-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide.

What is the SMILES notation for 3-benzyl-N-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide?

The canonical SMILES for 3-benzyl-N-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide is CN(C)CCCNC(=O)N1Cc2ccccc2N2CCN(Cc3ccccc3)CC2C1.

What is the InChIKey of 3-benzyl-N-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide?

The InChIKey is OWSGGTKYTJVCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O/c1-27(2)14-8-13-26-25(31)29-18-22-11-6-7-12-24(22)30-16-15-28(19-23(30)20-29)17-21-9-4-3-5-10-21/h3-7,9-12,23H,8,13-20H2,1-2H3,(H,26,31).

What are the key properties of 3-benzyl-N-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide?

3-benzyl-N-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-N-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide is sourced from PubChem (CID 67001787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).