(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C28H27ClN2O5 — CID 139511250

About (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 139511250) has the molecular formula C28H27ClN2O5 and a molecular weight of 506.99 g/mol. Its IUPAC name is (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 139511250
• Molecular Formula: C28H27ClN2O5
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.16
• IUPAC Name: (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CC(C)(C)c1ccc(N2C(=O)c3ccccc3[C@H](C(=O)NO)[C@H]2c2ccc3c(c2)OCCO3)cc1Cl
• InChI: InChI=1S/C28H27ClN2O5/c1-28(2,3)20-10-9-17(15-21(20)29)31-25(16-8-11-22-23(14-16)36-13-12-35-22)24(26(32)30-34)18-6-4-5-7-19(18)27(31)33/h4-11,14-15,24-25,34H,12-13H2,1-3H3,(H,30,32)/t24-,25+/m0/s1
• InChIKey: FYNLFUIAOJUTHR-LOSJGSFVSA-N
• XLogP: 5.40
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 139511250) is (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CC(C)(C)c1ccc(N2C(=O)c3ccccc3[C@H](C(=O)NO)[C@H]2c2ccc3c(c2)OCCO3)cc1Cl.

What is the InChIKey of (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is FYNLFUIAOJUTHR-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H27ClN2O5/c1-28(2,3)20-10-9-17(15-21(20)29)31-25(16-8-11-22-23(14-16)36-13-12-35-22)24(26(32)30-34)18-6-4-5-7-19(18)27(31)33/h4-11,14-15,24-25,34H,12-13H2,1-3H3,(H,30,32)/t24-,25+/m0/s1.

What are the key properties of (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 506.99 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 139511250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).