2-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone

C27H33ClN2O5 — CID 69018632

About 2-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone

2-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 69018632) has the molecular formula C27H33ClN2O5 and a molecular weight of 501.02 g/mol. Its IUPAC name is 2-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
• PubChem CID: 69018632
• Molecular Formula: C27H33ClN2O5
• Molecular Weight: 501.02 g/mol
• Exact Mass: 500.21
• IUPAC Name: 2-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
• SMILES: O=C(Cc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@H](O)C1
• InChI: InChI=1S/C27H33ClN2O5/c28-21-5-6-25-20(13-21)15-27(35-25)8-11-29(12-9-27)16-23(32)18-34-24-4-2-1-3-19(24)14-26(33)30-10-7-22(31)17-30/h1-6,13,22-23,31-32H,7-12,14-18H2/t22-,23-/m0/s1
• InChIKey: WBZJDRQFZZPKDZ-GOTSBHOMSA-N
• XLogP: 2.69
• TPSA: 82.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.02
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (CID 69018632) is 2-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is O=C(Cc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@H](O)C1.

What is the InChIKey of 2-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?

The InChIKey is WBZJDRQFZZPKDZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H33ClN2O5/c28-21-5-6-25-20(13-21)15-27(35-25)8-11-29(12-9-27)16-23(32)18-34-24-4-2-1-3-19(24)14-26(33)30-10-7-22(31)17-30/h1-6,13,22-23,31-32H,7-12,14-18H2/t22-,23-/m0/s1.

What are the key properties of 2-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?

2-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 501.02 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 69018632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).