propan-2-yl N-[4-[4-[[1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamate

C26H27N3O6S — CID 90726502

About propan-2-yl N-[4-[4-[[1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamate

propan-2-yl N-[4-[4-[[1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamate (PubChem CID 90726502) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is propan-2-yl N-[4-[4-[[1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[4-[[1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamate
• PubChem CID: 90726502
• Molecular Formula: C26H27N3O6S
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.16
• IUPAC Name: propan-2-yl N-[4-[4-[[1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamate
• SMILES: CC(C)OC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3C(=O)NO)cc2)cc1
• InChI: InChI=1S/C26H27N3O6S/c1-17(2)35-26(31)27-21-11-7-18(8-12-21)19-9-13-22(14-10-19)36(33,34)29-16-15-20-5-3-4-6-23(20)24(29)25(30)28-32/h3-14,17,24,32H,15-16H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: GJRARBHGFVWAER-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[4-[[1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[4-[[1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamate (CID 90726502) is propan-2-yl N-[4-[4-[[1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[4-[[1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[4-[[1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3C(=O)NO)cc2)cc1.

What is the InChIKey of propan-2-yl N-[4-[4-[[1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamate?

The InChIKey is GJRARBHGFVWAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-17(2)35-26(31)27-21-11-7-18(8-12-21)19-9-13-22(14-10-19)36(33,34)29-16-15-20-5-3-4-6-23(20)24(29)25(30)28-32/h3-14,17,24,32H,15-16H2,1-2H3,(H,27,31)(H,28,30).

What are the key properties of propan-2-yl N-[4-[4-[[1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamate?

propan-2-yl N-[4-[4-[[1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamate has a molecular weight of 509.58 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[4-[[1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamate is sourced from PubChem (CID 90726502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).