oxolan-3-yl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H28N6O5 — CID 155157686

About oxolan-3-yl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

oxolan-3-yl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155157686) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is oxolan-3-yl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: oxolan-3-yl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 155157686
• Molecular Formula: C26H28N6O5
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.21
• IUPAC Name: oxolan-3-yl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: COc1cc2c(cc1C(=O)Nc1cccc(-c3nnc4n3CCC4)n1)CN(C(=O)OC1CCOC1)CC2
• InChI: InChI=1S/C26H28N6O5/c1-35-21-13-16-7-10-31(26(34)37-18-8-11-36-15-18)14-17(16)12-19(21)25(33)28-22-5-2-4-20(27-22)24-30-29-23-6-3-9-32(23)24/h2,4-5,12-13,18H,3,6-11,14-15H2,1H3,(H,27,28,33)
• InChIKey: GFACKQUTQRHCQY-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 120.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of oxolan-3-yl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155157686) is oxolan-3-yl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for oxolan-3-yl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for oxolan-3-yl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cc2c(cc1C(=O)Nc1cccc(-c3nnc4n3CCC4)n1)CN(C(=O)OC1CCOC1)CC2.

What is the InChIKey of oxolan-3-yl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is GFACKQUTQRHCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O5/c1-35-21-13-16-7-10-31(26(34)37-18-8-11-36-15-18)14-17(16)12-19(21)25(33)28-22-5-2-4-20(27-22)24-30-29-23-6-3-9-32(23)24/h2,4-5,12-13,18H,3,6-11,14-15H2,1H3,(H,27,28,33).

What are the key properties of oxolan-3-yl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

oxolan-3-yl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 504.55 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-3-yl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155157686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).