11-(2-methoxyacetyl)-5-[(3R)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C22H31N5O4 — CID 98080319

About 11-(2-methoxyacetyl)-5-[(3R)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-(2-methoxyacetyl)-5-[(3R)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 98080319) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 11-(2-methoxyacetyl)-5-[(3R)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

• Compound Name: 11-(2-methoxyacetyl)-5-[(3R)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
• PubChem CID: 98080319
• Molecular Formula: C22H31N5O4
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.24
• IUPAC Name: 11-(2-methoxyacetyl)-5-[(3R)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
• SMILES: CC[C@H](C)C(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)COC)CC4)C1
• InChI: InChI=1S/C22H31N5O4/c1-4-14(2)21(29)26-8-5-6-15(11-26)18-10-19-23-17-7-9-25(20(28)13-31-3)12-16(17)22(30)27(19)24-18/h10,14-15,24H,4-9,11-13H2,1-3H3/t14-,15+/m0/s1
• InChIKey: JTMWGHOFVOZURN-LSDHHAIUSA-N
• XLogP: 1.31
• TPSA: 100.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-(2-methoxyacetyl)-5-[(3R)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?

The IUPAC name of 11-(2-methoxyacetyl)-5-[(3R)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 98080319) is 11-(2-methoxyacetyl)-5-[(3R)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

What is the SMILES notation for 11-(2-methoxyacetyl)-5-[(3R)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?

The canonical SMILES for 11-(2-methoxyacetyl)-5-[(3R)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC[C@H](C)C(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)COC)CC4)C1.

What is the InChIKey of 11-(2-methoxyacetyl)-5-[(3R)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?

The InChIKey is JTMWGHOFVOZURN-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-4-14(2)21(29)26-8-5-6-15(11-26)18-10-19-23-17-7-9-25(20(28)13-31-3)12-16(17)22(30)27(19)24-18/h10,14-15,24H,4-9,11-13H2,1-3H3/t14-,15+/m0/s1.

What are the key properties of 11-(2-methoxyacetyl)-5-[(3R)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?

11-(2-methoxyacetyl)-5-[(3R)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 429.52 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2-methoxyacetyl)-5-[(3R)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 98080319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).