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

C26H31ClN2O6 — CID 10255511

IUPAC[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCOCC1
InChIInChI=1S/C26H31ClN2O6/c27-19-1-4-23-18(13-19)15-26(35-23)5-7-28(8-6-26)16-21(31)17-34-24-14-20(30)2-3-22(24)25(32)29-9-11-33-12-10-29/h1-4,13-14,21,30-31H,5-12,15-17H2/t21-/m0/s1
InChIKeyHYXOPHKTCBTUBR-NRFANRHFSA-N
MW503.00 g/mol
LogP2.73
Rot. Bonds6

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

[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-morpholin-4-ylmethanone (PubChem CID 10255511) has the molecular formula C26H31ClN2O6 and a molecular weight of 503.00 g/mol. Its IUPAC name is [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-morpholin-4-ylmethanone
PubChem CID10255511
Molecular FormulaC26H31ClN2O6
Molecular Weight503.00 g/mol
Exact Mass502.19
IUPAC Name[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCOCC1
InChIInChI=1S/C26H31ClN2O6/c27-19-1-4-23-18(13-19)15-26(35-23)5-7-28(8-6-26)16-21(31)17-34-24-14-20(30)2-3-22(24)25(32)29-9-11-33-12-10-29/h1-4,13-14,21,30-31H,5-12,15-17H2/t21-/m0/s1
InChIKeyHYXOPHKTCBTUBR-NRFANRHFSA-N
XLogP2.73
TPSA91.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-morpholin-4-ylmethanone?
The IUPAC name of [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-morpholin-4-ylmethanone (CID 10255511) is [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-morpholin-4-ylmethanone is O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCOCC1.
What is the InChIKey of [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-morpholin-4-ylmethanone?
The InChIKey is HYXOPHKTCBTUBR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31ClN2O6/c27-19-1-4-23-18(13-19)15-26(35-23)5-7-28(8-6-26)16-21(31)17-34-24-14-20(30)2-3-22(24)25(32)29-9-11-33-12-10-29/h1-4,13-14,21,30-31H,5-12,15-17H2/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]-morpholin-4-ylmethanone?
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-morpholin-4-ylmethanone has a molecular weight of 503.00 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]-morpholin-4-ylmethanone is sourced from PubChem (CID 10255511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).