(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C28H26ClNO6 — CID 139511377

About (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 139511377) has the molecular formula C28H26ClNO6 and a molecular weight of 507.97 g/mol. Its IUPAC name is (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
• PubChem CID: 139511377
• Molecular Formula: C28H26ClNO6
• Molecular Weight: 507.97 g/mol
• Exact Mass: 507.14
• IUPAC Name: (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
• SMILES: CC(C)(C)c1ccc(N2C(=O)c3cc(O)ccc3[C@H](C(=O)O)[C@H]2c2ccc3c(c2)OCCO3)cc1Cl
• InChI: InChI=1S/C28H26ClNO6/c1-28(2,3)20-8-5-16(13-21(20)29)30-25(15-4-9-22-23(12-15)36-11-10-35-22)24(27(33)34)18-7-6-17(31)14-19(18)26(30)32/h4-9,12-14,24-25,31H,10-11H2,1-3H3,(H,33,34)/t24-,25+/m0/s1
• InChIKey: LCNHSJZWSUGBPZ-LOSJGSFVSA-N
• XLogP: 5.68
• TPSA: 96.30 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	507.97
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-7-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?

The IUPAC name of (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 139511377) is (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

What is the SMILES notation for (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?

The canonical SMILES for (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CC(C)(C)c1ccc(N2C(=O)c3cc(O)ccc3[C@H](C(=O)O)[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)-7-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?

The InChIKey is LCNHSJZWSUGBPZ-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H26ClNO6/c1-28(2,3)20-8-5-16(13-21(20)29)30-25(15-4-9-22-23(12-15)36-11-10-35-22)24(27(33)34)18-7-6-17(31)14-19(18)26(30)32/h4-9,12-14,24-25,31H,10-11H2,1-3H3,(H,33,34)/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)-7-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?

(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 507.97 g/mol, XLogP of 5.68, 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)-7-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 139511377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).