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

C26H31ClN2O6 — CID 10368788

IUPAC[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@@H](O)C1
InChIInChI=1S/C26H31ClN2O6/c27-18-1-4-23-17(11-18)13-26(35-23)6-9-28(10-7-26)14-21(32)16-34-24-12-19(30)2-3-22(24)25(33)29-8-5-20(31)15-29/h1-4,11-12,20-21,30-32H,5-10,13-16H2/t20-,21+/m1/s1
InChIKeyJDTCZRQCZFSKET-RTWAWAEBSA-N
MW503.00 g/mol
LogP2.46
Rot. Bonds6

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

[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 10368788) 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]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID10368788
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]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@@H](O)C1
InChIInChI=1S/C26H31ClN2O6/c27-18-1-4-23-17(11-18)13-26(35-23)6-9-28(10-7-26)14-21(32)16-34-24-12-19(30)2-3-22(24)25(33)29-8-5-20(31)15-29/h1-4,11-12,20-21,30-32H,5-10,13-16H2/t20-,21+/m1/s1
InChIKeyJDTCZRQCZFSKET-RTWAWAEBSA-N
XLogP2.46
TPSA102.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 52.46
H-Bond Donors ≤ 53
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]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 10368788) is [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@@H](O)C1.
What is the InChIKey of [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is JDTCZRQCZFSKET-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H31ClN2O6/c27-18-1-4-23-17(11-18)13-26(35-23)6-9-28(10-7-26)14-21(32)16-34-24-12-19(30)2-3-22(24)25(33)29-8-5-20(31)15-29/h1-4,11-12,20-21,30-32H,5-10,13-16H2/t20-,21+/m1/s1.
What are the key properties of [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 503.00 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 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]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 10368788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).