(2-hydroxy-2-methylpropyl) 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

C26H30N6O5 — CID 155157823

IUPAC(2-hydroxy-2-methylpropyl) 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
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nnc4n3CCC4)n1)CN(C(=O)OCC(C)(C)O)CC2
InChIInChI=1S/C26H30N6O5/c1-26(2,35)15-37-25(34)31-11-9-16-13-20(36-3)18(12-17(16)14-31)24(33)28-21-7-4-6-19(27-21)23-30-29-22-8-5-10-32(22)23/h4,6-7,12-13,35H,5,8-11,14-15H2,1-3H3,(H,27,28,33)
InChIKeyOYIJJAUNKXDTJB-UHFFFAOYSA-N
MW506.56 g/mol
LogP2.81
Rot. Bonds6

About (2-hydroxy-2-methylpropyl) 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

(2-hydroxy-2-methylpropyl) 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 155157823) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is (2-hydroxy-2-methylpropyl) 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(2-hydroxy-2-methylpropyl) 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 CID155157823
Molecular FormulaC26H30N6O5
Molecular Weight506.56 g/mol
Exact Mass506.23
IUPAC Name(2-hydroxy-2-methylpropyl) 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
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nnc4n3CCC4)n1)CN(C(=O)OCC(C)(C)O)CC2
InChIInChI=1S/C26H30N6O5/c1-26(2,35)15-37-25(34)31-11-9-16-13-20(36-3)18(12-17(16)14-31)24(33)28-21-7-4-6-19(27-21)23-30-29-22-8-5-10-32(22)23/h4,6-7,12-13,35H,5,8-11,14-15H2,1-3H3,(H,27,28,33)
InChIKeyOYIJJAUNKXDTJB-UHFFFAOYSA-N
XLogP2.81
TPSA131.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2-hydroxy-2-methylpropyl) 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylpropyl) 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 (2-hydroxy-2-methylpropyl) 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 155157823) is (2-hydroxy-2-methylpropyl) 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 (2-hydroxy-2-methylpropyl) 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 (2-hydroxy-2-methylpropyl) 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)OCC(C)(C)O)CC2.
What is the InChIKey of (2-hydroxy-2-methylpropyl) 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 OYIJJAUNKXDTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5/c1-26(2,35)15-37-25(34)31-11-9-16-13-20(36-3)18(12-17(16)14-31)24(33)28-21-7-4-6-19(27-21)23-30-29-22-8-5-10-32(22)23/h4,6-7,12-13,35H,5,8-11,14-15H2,1-3H3,(H,27,28,33).
What are the key properties of (2-hydroxy-2-methylpropyl) 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?
(2-hydroxy-2-methylpropyl) 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 506.56 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methylpropyl) 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 155157823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).