[5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C27H32Cl2N2O6 — CID 69145816

About [5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

[5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 69145816) has the molecular formula C27H32Cl2N2O6 and a molecular weight of 551.47 g/mol. Its IUPAC name is [5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 69145816
• Molecular Formula: C27H32Cl2N2O6
• Molecular Weight: 551.47 g/mol
• Exact Mass: 550.16
• IUPAC Name: [5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
• SMILES: O=C(c1cc(Cl)c(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@@H](CO)C1
• InChI: InChI=1S/C27H32Cl2N2O6/c28-19-1-2-24-18(9-19)12-27(37-24)4-7-30(8-5-27)14-20(33)16-36-25-11-23(34)22(29)10-21(25)26(35)31-6-3-17(13-31)15-32/h1-2,9-11,17,20,32-34H,3-8,12-16H2/t17-,20-/m1/s1
• InChIKey: XCFYSCAFFWISEH-YLJYHZDGSA-N
• XLogP: 3.36
• TPSA: 102.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 69145816) is [5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(Cl)c(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@@H](CO)C1.

What is the InChIKey of [5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?

The InChIKey is XCFYSCAFFWISEH-YLJYHZDGSA-N. The full InChI is InChI=1S/C27H32Cl2N2O6/c28-19-1-2-24-18(9-19)12-27(37-24)4-7-30(8-5-27)14-20(33)16-36-25-11-23(34)22(29)10-21(25)26(35)31-6-3-17(13-31)15-32/h1-2,9-11,17,20,32-34H,3-8,12-16H2/t17-,20-/m1/s1.

What are the key properties of [5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?

[5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 551.47 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 69145816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).