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

C18H23N5O4 — CID 5178152

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

N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide (PubChem CID 5178152) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 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]acetamide.

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]acetamide
• PubChem CID: 5178152
• Molecular Formula: C18H23N5O4
• Molecular Weight: 373.41 g/mol
• Exact Mass: 373.18
• IUPAC Name: N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide
• SMILES: CC(=O)NC1CC2C(=O)NC3CCN(C(=O)c4cccn4C)C3C(=O)N2C1
• InChI: InChI=1S/C18H23N5O4/c1-10(24)19-11-8-14-16(25)20-12-5-7-22(15(12)18(27)23(14)9-11)17(26)13-4-3-6-21(13)2/h3-4,6,11-12,14-15H,5,7-9H2,1-2H3,(H,19,24)(H,20,25)
• InChIKey: SWHHMSAVLVRYFK-UHFFFAOYSA-N
• XLogP: -1.16
• TPSA: 103.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.41
LogP ≤ 5	-1.16
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]acetamide?

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]acetamide (CID 5178152) is N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide.

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]acetamide?

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]acetamide is CC(=O)NC1CC2C(=O)NC3CCN(C(=O)c4cccn4C)C3C(=O)N2C1.

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]acetamide?

The InChIKey is SWHHMSAVLVRYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-10(24)19-11-8-14-16(25)20-12-5-7-22(15(12)18(27)23(14)9-11)17(26)13-4-3-6-21(13)2/h3-4,6,11-12,14-15H,5,7-9H2,1-2H3,(H,19,24)(H,20,25).

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]acetamide?

N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide has a molecular weight of 373.41 g/mol, XLogP of -1.16, 2 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]acetamide is sourced from PubChem (CID 5178152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).