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

C27H33ClN2O5 — CID 68956901

IUPAC[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCCCC1
InChIInChI=1S/C27H33ClN2O5/c28-20-4-7-24-19(14-20)16-27(35-24)8-12-29(13-9-27)17-22(32)18-34-25-15-21(31)5-6-23(25)26(33)30-10-2-1-3-11-30/h4-7,14-15,22,31-32H,1-3,8-13,16-18H2/t22-/m0/s1
InChIKeyDIEQQIKEZQRHHN-QFIPXVFZSA-N
MW501.02 g/mol
LogP3.88
Rot. Bonds6

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

[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-piperidin-1-ylmethanone (PubChem CID 68956901) has the molecular formula C27H33ClN2O5 and a molecular weight of 501.02 g/mol. Its IUPAC name is [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-piperidin-1-ylmethanone
PubChem CID68956901
Molecular FormulaC27H33ClN2O5
Molecular Weight501.02 g/mol
Exact Mass500.21
IUPAC Name[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCCCC1
InChIInChI=1S/C27H33ClN2O5/c28-20-4-7-24-19(14-20)16-27(35-24)8-12-29(13-9-27)17-22(32)18-34-25-15-21(31)5-6-23(25)26(33)30-10-2-1-3-11-30/h4-7,14-15,22,31-32H,1-3,8-13,16-18H2/t22-/m0/s1
InChIKeyDIEQQIKEZQRHHN-QFIPXVFZSA-N
XLogP3.88
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.02
LogP ≤ 53.88
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]-piperidin-1-ylmethanone?
The IUPAC name of [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-piperidin-1-ylmethanone (CID 68956901) is [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-piperidin-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]-piperidin-1-ylmethanone?
The canonical SMILES for [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-piperidin-1-ylmethanone is O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCCCC1.
What is the InChIKey of [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-piperidin-1-ylmethanone?
The InChIKey is DIEQQIKEZQRHHN-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33ClN2O5/c28-20-4-7-24-19(14-20)16-27(35-24)8-12-29(13-9-27)17-22(32)18-34-25-15-21(31)5-6-23(25)26(33)30-10-2-1-3-11-30/h4-7,14-15,22,31-32H,1-3,8-13,16-18H2/t22-/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]-piperidin-1-ylmethanone?
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-piperidin-1-ylmethanone has a molecular weight of 501.02 g/mol, XLogP of 3.88, 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]-piperidin-1-ylmethanone is sourced from PubChem (CID 68956901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).