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

C23H25N5O4 — CID 3334015

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

N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-1-methylpyrrole-2-carboxamide (PubChem CID 3334015) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-1-methylpyrrole-2-carboxamide
• PubChem CID: 3334015
• Molecular Formula: C23H25N5O4
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.19
• IUPAC Name: N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-1-methylpyrrole-2-carboxamide
• SMILES: Cn1cccc1C(=O)NC1CC2C(=O)NC3CCN(C(=O)c4ccccc4)C3C(=O)N2C1
• InChI: InChI=1S/C23H25N5O4/c1-26-10-5-8-17(26)20(29)24-15-12-18-21(30)25-16-9-11-27(19(16)23(32)28(18)13-15)22(31)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: JGKGZYXYWOBTOE-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-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-1-methylpyrrole-2-carboxamide?

The IUPAC name of N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-1-methylpyrrole-2-carboxamide (CID 3334015) is N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-1-methylpyrrole-2-carboxamide.

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

The canonical SMILES for N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)NC1CC2C(=O)NC3CCN(C(=O)c4ccccc4)C3C(=O)N2C1.

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

The InChIKey is JGKGZYXYWOBTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-26-10-5-8-17(26)20(29)24-15-12-18-21(30)25-16-9-11-27(19(16)23(32)28(18)13-15)22(31)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-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-1-methylpyrrole-2-carboxamide?

N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-1-methylpyrrole-2-carboxamide 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-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 3334015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).