2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzamide

C28H37ClN2O6 — CID 68962881

About 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzamide

2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzamide (PubChem CID 68962881) has the molecular formula C28H37ClN2O6 and a molecular weight of 533.07 g/mol. Its IUPAC name is 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzamide
• PubChem CID: 68962881
• Molecular Formula: C28H37ClN2O6
• Molecular Weight: 533.07 g/mol
• Exact Mass: 532.23
• IUPAC Name: 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzamide
• SMILES: CC(C)(C)C(CO)NC(=O)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)OCc1cc(Cl)ccc12
• InChI: InChI=1S/C28H37ClN2O6/c1-27(2,3)25(15-32)30-26(35)22-6-5-20(33)13-24(22)36-17-21(34)14-31-10-8-28(9-11-31)23-7-4-19(29)12-18(23)16-37-28/h4-7,12-13,21,25,32-34H,8-11,14-17H2,1-3H3,(H,30,35)/t21-,25?/m0/s1
• InChIKey: RWWBVVKJCMAYPG-BWDMCYIDSA-N
• XLogP: 3.44
• TPSA: 111.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.07
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzamide?

The IUPAC name of 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzamide (CID 68962881) is 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzamide.

What is the SMILES notation for 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzamide?

The canonical SMILES for 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzamide is CC(C)(C)C(CO)NC(=O)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)OCc1cc(Cl)ccc12.

What is the InChIKey of 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzamide?

The InChIKey is RWWBVVKJCMAYPG-BWDMCYIDSA-N. The full InChI is InChI=1S/C28H37ClN2O6/c1-27(2,3)25(15-32)30-26(35)22-6-5-20(33)13-24(22)36-17-21(34)14-31-10-8-28(9-11-31)23-7-4-19(29)12-18(23)16-37-28/h4-7,12-13,21,25,32-34H,8-11,14-17H2,1-3H3,(H,30,35)/t21-,25?/m0/s1.

What are the key properties of 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzamide?

2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzamide has a molecular weight of 533.07 g/mol, XLogP of 3.44, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzamide is sourced from PubChem (CID 68962881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).