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

C21H23N5O5 — CID 3502341

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

N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]furan-2-carboxamide (PubChem CID 3502341) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 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]furan-2-carboxamide.

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]furan-2-carboxamide
• PubChem CID: 3502341
• Molecular Formula: C21H23N5O5
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.17
• IUPAC Name: N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]furan-2-carboxamide
• SMILES: Cn1cccc1C(=O)N1CCC2NC(=O)C3CC(NC(=O)c4ccco4)CN3C(=O)C21
• InChI: InChI=1S/C21H23N5O5/c1-24-7-2-4-14(24)20(29)25-8-6-13-17(25)21(30)26-11-12(10-15(26)18(27)23-13)22-19(28)16-5-3-9-31-16/h2-5,7,9,12-13,15,17H,6,8,10-11H2,1H3,(H,22,28)(H,23,27)
• InChIKey: IFXUPNIIIZCCSV-UHFFFAOYSA-N
• XLogP: -0.27
• TPSA: 116.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]furan-2-carboxamide?

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]furan-2-carboxamide (CID 3502341) is N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]furan-2-carboxamide.

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]furan-2-carboxamide?

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]furan-2-carboxamide is Cn1cccc1C(=O)N1CCC2NC(=O)C3CC(NC(=O)c4ccco4)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]furan-2-carboxamide?

The InChIKey is IFXUPNIIIZCCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-24-7-2-4-14(24)20(29)25-8-6-13-17(25)21(30)26-11-12(10-15(26)18(27)23-13)22-19(28)16-5-3-9-31-16/h2-5,7,9,12-13,15,17H,6,8,10-11H2,1H3,(H,22,28)(H,23,27).

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]furan-2-carboxamide?

N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]furan-2-carboxamide has a molecular weight of 425.45 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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]furan-2-carboxamide is sourced from PubChem (CID 3502341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).