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

C22H29N5O4 — CID 3710053

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

N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide (PubChem CID 3710053) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 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]cyclopentanecarboxamide.

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]cyclopentanecarboxamide
• PubChem CID: 3710053
• Molecular Formula: C22H29N5O4
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.22
• IUPAC Name: N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide
• SMILES: Cn1cccc1C(=O)N1CCC2NC(=O)C3CC(NC(=O)C4CCCC4)CN3C(=O)C21
• InChI: InChI=1S/C22H29N5O4/c1-25-9-4-7-16(25)21(30)26-10-8-15-18(26)22(31)27-12-14(11-17(27)20(29)24-15)23-19(28)13-5-2-3-6-13/h4,7,9,13-15,17-18H,2-3,5-6,8,10-12H2,1H3,(H,23,28)(H,24,29)
• InChIKey: WXEUOQFBRPAZHI-UHFFFAOYSA-N
• XLogP: 0.01
• TPSA: 103.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	0.01
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]cyclopentanecarboxamide?

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]cyclopentanecarboxamide (CID 3710053) is N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide.

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]cyclopentanecarboxamide?

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]cyclopentanecarboxamide is Cn1cccc1C(=O)N1CCC2NC(=O)C3CC(NC(=O)C4CCCC4)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]cyclopentanecarboxamide?

The InChIKey is WXEUOQFBRPAZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-25-9-4-7-16(25)21(30)26-10-8-15-18(26)22(31)27-12-14(11-17(27)20(29)24-15)23-19(28)13-5-2-3-6-13/h4,7,9,13-15,17-18H,2-3,5-6,8,10-12H2,1H3,(H,23,28)(H,24,29).

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]cyclopentanecarboxamide?

N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide has a molecular weight of 427.51 g/mol, XLogP of 0.01, 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]cyclopentanecarboxamide is sourced from PubChem (CID 3710053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).