1-[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide

C24H29N9O6 — CID 3392261

About 1-[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide

1-[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide (PubChem CID 3392261) has the molecular formula C24H29N9O6 and a molecular weight of 539.55 g/mol. Its IUPAC name is 1-[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 1-[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide
• PubChem CID: 3392261
• Molecular Formula: C24H29N9O6
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.22
• IUPAC Name: 1-[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide
• SMILES: COCC(=O)N1CCC(n2nnc(C(N)=O)c2C(N)=O)CC1C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C24H29N9O6/c1-39-11-18(34)32-7-6-13(33-20(23(27)37)19(22(26)36)30-31-33)9-17(32)24(38)29-16(21(25)35)8-12-10-28-15-5-3-2-4-14(12)15/h2-5,10,13,16-17,28H,6-9,11H2,1H3,(H2,25,35)(H2,26,36)(H2,27,37)(H,29,38)
• InChIKey: WZAUMJWYUXITCB-UHFFFAOYSA-N
• XLogP: -1.65
• TPSA: 234.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide?

The IUPAC name of 1-[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide (CID 3392261) is 1-[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide.

What is the SMILES notation for 1-[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide?

The canonical SMILES for 1-[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide is COCC(=O)N1CCC(n2nnc(C(N)=O)c2C(N)=O)CC1C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of 1-[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide?

The InChIKey is WZAUMJWYUXITCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O6/c1-39-11-18(34)32-7-6-13(33-20(23(27)37)19(22(26)36)30-31-33)9-17(32)24(38)29-16(21(25)35)8-12-10-28-15-5-3-2-4-14(12)15/h2-5,10,13,16-17,28H,6-9,11H2,1H3,(H2,25,35)(H2,26,36)(H2,27,37)(H,29,38).

What are the key properties of 1-[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide?

1-[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide has a molecular weight of 539.55 g/mol, XLogP of -1.65, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide is sourced from PubChem (CID 3392261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).