N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide

C23H25N5O4 — CID 3744024

About N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide

N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide (PubChem CID 3744024) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
• PubChem CID: 3744024
• Molecular Formula: C23H25N5O4
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.19
• IUPAC Name: N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
• SMILES: Cn1cccc1C(=O)N1CCC2NC(=O)C3CC(NC(=O)c4ccccc4)CN3C(=O)C21
• InChI: InChI=1S/C23H25N5O4/c1-26-10-5-8-17(26)22(31)27-11-9-16-19(27)23(32)28-13-15(12-18(28)21(30)25-16)24-20(29)14-6-3-2-4-7-14/h2-8,10,15-16,18-19H,9,11-13H2,1H3,(H,24,29)(H,25,30)
• InChIKey: BBJAHHJURSHJLQ-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 103.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide?

The IUPAC name of N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide (CID 3744024) is N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide.

What is the SMILES notation for N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide?

The canonical SMILES for N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide is Cn1cccc1C(=O)N1CCC2NC(=O)C3CC(NC(=O)c4ccccc4)CN3C(=O)C21.

What is the InChIKey of N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide?

The InChIKey is BBJAHHJURSHJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-26-10-5-8-17(26)22(31)27-11-9-16-19(27)23(32)28-13-15(12-18(28)21(30)25-16)24-20(29)14-6-3-2-4-7-14/h2-8,10,15-16,18-19H,9,11-13H2,1H3,(H,24,29)(H,25,30).

What are the key properties of N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide?

N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide has a molecular weight of 435.48 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide is sourced from PubChem (CID 3744024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).