2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(3-ethoxypropyl)benzamide

C25H29N3O4 — CID 53031585

About 2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(3-ethoxypropyl)benzamide

2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(3-ethoxypropyl)benzamide (PubChem CID 53031585) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(3-ethoxypropyl)benzamide.

Molecular Properties

• Compound Name: 2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(3-ethoxypropyl)benzamide
• PubChem CID: 53031585
• Molecular Formula: C25H29N3O4
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.22
• IUPAC Name: 2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(3-ethoxypropyl)benzamide
• SMILES: CCOCCCNC(=O)c1ccccc1CN1C(=O)C2CCCN2C(=O)c2ccccc21
• InChI: InChI=1S/C25H29N3O4/c1-2-32-16-8-14-26-23(29)19-10-4-3-9-18(19)17-28-21-12-6-5-11-20(21)24(30)27-15-7-13-22(27)25(28)31/h3-6,9-12,22H,2,7-8,13-17H2,1H3,(H,26,29)
• InChIKey: IJMWBPDSPDTYSR-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	2.99
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 2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(3-ethoxypropyl)benzamide?

The IUPAC name of 2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(3-ethoxypropyl)benzamide (CID 53031585) is 2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(3-ethoxypropyl)benzamide.

What is the SMILES notation for 2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(3-ethoxypropyl)benzamide?

The canonical SMILES for 2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(3-ethoxypropyl)benzamide is CCOCCCNC(=O)c1ccccc1CN1C(=O)C2CCCN2C(=O)c2ccccc21.

What is the InChIKey of 2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(3-ethoxypropyl)benzamide?

The InChIKey is IJMWBPDSPDTYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-2-32-16-8-14-26-23(29)19-10-4-3-9-18(19)17-28-21-12-6-5-11-20(21)24(30)27-15-7-13-22(27)25(28)31/h3-6,9-12,22H,2,7-8,13-17H2,1H3,(H,26,29).

What are the key properties of 2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(3-ethoxypropyl)benzamide?

2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(3-ethoxypropyl)benzamide has a molecular weight of 435.52 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(3-ethoxypropyl)benzamide is sourced from PubChem (CID 53031585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).