2-methoxyethyl 6-fluoro-7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H26FN7O5 — CID 146604380

About 2-methoxyethyl 6-fluoro-7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

2-methoxyethyl 6-fluoro-7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146604380) has the molecular formula C23H26FN7O5 and a molecular weight of 499.50 g/mol. Its IUPAC name is 2-methoxyethyl 6-fluoro-7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 6-fluoro-7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 146604380
• Molecular Formula: C23H26FN7O5
• Molecular Weight: 499.50 g/mol
• Exact Mass: 499.20
• IUPAC Name: 2-methoxyethyl 6-fluoro-7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: COCCOC(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nnnn4[C@H](C)CO)n3)cc2C1
• InChI: InChI=1S/C23H26FN7O5/c1-14(13-32)31-21(27-28-29-31)19-4-3-5-20(25-19)26-22(33)17-10-16-12-30(23(34)36-9-8-35-2)7-6-15(16)11-18(17)24/h3-5,10-11,14,32H,6-9,12-13H2,1-2H3,(H,25,26,33)/t14-/m1/s1
• InChIKey: YQPCWROYJLUVBP-CQSZACIVSA-N
• XLogP: 1.82
• TPSA: 144.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.50
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-fluoro-7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of 2-methoxyethyl 6-fluoro-7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146604380) is 2-methoxyethyl 6-fluoro-7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for 2-methoxyethyl 6-fluoro-7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for 2-methoxyethyl 6-fluoro-7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COCCOC(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nnnn4[C@H](C)CO)n3)cc2C1.

What is the InChIKey of 2-methoxyethyl 6-fluoro-7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is YQPCWROYJLUVBP-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26FN7O5/c1-14(13-32)31-21(27-28-29-31)19-4-3-5-20(25-19)26-22(33)17-10-16-12-30(23(34)36-9-8-35-2)7-6-15(16)11-18(17)24/h3-5,10-11,14,32H,6-9,12-13H2,1-2H3,(H,25,26,33)/t14-/m1/s1.

What are the key properties of 2-methoxyethyl 6-fluoro-7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

2-methoxyethyl 6-fluoro-7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 499.50 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 6-fluoro-7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146604380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).