[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-pyrrolidin-1-ylmethanone

C26H31ClN2O5 — CID 10368175

IUPAC[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCCC1
InChIInChI=1S/C26H31ClN2O5/c27-19-3-6-23-18(13-19)15-26(34-23)7-11-28(12-8-26)16-21(31)17-33-24-14-20(30)4-5-22(24)25(32)29-9-1-2-10-29/h3-6,13-14,21,30-31H,1-2,7-12,15-17H2/t21-/m0/s1
InChIKeyYSKHHXOZIGRPPI-NRFANRHFSA-N
MW487.00 g/mol
LogP3.49
Rot. Bonds6

About [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-pyrrolidin-1-ylmethanone

[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 10368175) has the molecular formula C26H31ClN2O5 and a molecular weight of 487.00 g/mol. Its IUPAC name is [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-pyrrolidin-1-ylmethanone
PubChem CID10368175
Molecular FormulaC26H31ClN2O5
Molecular Weight487.00 g/mol
Exact Mass486.19
IUPAC Name[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCCC1
InChIInChI=1S/C26H31ClN2O5/c27-19-3-6-23-18(13-19)15-26(34-23)7-11-28(12-8-26)16-21(31)17-33-24-14-20(30)4-5-22(24)25(32)29-9-1-2-10-29/h3-6,13-14,21,30-31H,1-2,7-12,15-17H2/t21-/m0/s1
InChIKeyYSKHHXOZIGRPPI-NRFANRHFSA-N
XLogP3.49
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-pyrrolidin-1-ylmethanone (CID 10368175) is [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCCC1.
What is the InChIKey of [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is YSKHHXOZIGRPPI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31ClN2O5/c27-19-3-6-23-18(13-19)15-26(34-23)7-11-28(12-8-26)16-21(31)17-33-24-14-20(30)4-5-22(24)25(32)29-9-1-2-10-29/h3-6,13-14,21,30-31H,1-2,7-12,15-17H2/t21-/m0/s1.
What are the key properties of [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-pyrrolidin-1-ylmethanone?
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 487.00 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 10368175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).