A1BLI

C₂₉H₃₆N₆O₂ — CID 172677849

About A1BLI

A1BLI (PubChem CID 172677849) has the molecular formula C₂₉H₃₆N₆O₂ and a molecular weight of 500.65 g/mol. Its IUPAC name is [2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: A1BLI
• PubChem CID: 172677849
• Molecular Formula: C₂₉H₃₆N₆O₂
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.29
• IUPAC Name: [2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone
• SMILES: Cn1nccc1Cc1ccc2c(c1)CCN([C@@H]1CCN(C(=O)c3ccnc(NC4CCC4)c3)C[C@H]1O)C2
• InChI: InChI=1S/C29H36N6O2/c1-33-25(8-12-31-33)16-20-5-6-23-18-34(13-9-21(23)15-20)26-10-14-35(19-27(26)36)29(37)22-7-11-30-28(17-22)32-24-3-2-4-24/h5-8,11-12,15,17,24,26-27,36H,2-4,9-10,13-14,16,18-19H2,1H3,(H,30,32)/t26-,27-/m1/s1
• InChIKey: KQBRZVZHHHSTLW-KAYWLYCHSA-N
• XLogP: 3.00
• TPSA: 86.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of A1BLI?

The IUPAC name of A1BLI (CID 172677849) is [2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for A1BLI?

The canonical SMILES for A1BLI is Cn1nccc1Cc1ccc2c(c1)CCN([C@@H]1CCN(C(=O)c3ccnc(NC4CCC4)c3)C[C@H]1O)C2.

What is the InChIKey of A1BLI?

The InChIKey is KQBRZVZHHHSTLW-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-33-25(8-12-31-33)16-20-5-6-23-18-34(13-9-21(23)15-20)26-10-14-35(19-27(26)36)29(37)22-7-11-30-28(17-22)32-24-3-2-4-24/h5-8,11-12,15,17,24,26-27,36H,2-4,9-10,13-14,16,18-19H2,1H3,(H,30,32)/t26-,27-/m1/s1.

What are the key properties of A1BLI?

A1BLI has a molecular weight of 500.65 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for A1BLI is sourced from PubChem (CID 172677849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172677849 — identifiers, structure, computed properties (public domain)

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