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

C26H30Cl2N2O6 — CID 10032207

IUPAC[5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)c(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@H](O)C1
InChIInChI=1S/C26H30Cl2N2O6/c27-17-1-2-23-16(9-17)12-26(36-23)4-7-29(8-5-26)13-19(32)15-35-24-11-22(33)21(28)10-20(24)25(34)30-6-3-18(31)14-30/h1-2,9-11,18-19,31-33H,3-8,12-15H2/t18-,19-/m0/s1
InChIKeyXWVFBOZRYAJUFX-OALUTQOASA-N
MW537.44 g/mol
LogP3.12
Rot. Bonds6

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

[5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 10032207) has the molecular formula C26H30Cl2N2O6 and a molecular weight of 537.44 g/mol. Its IUPAC name is [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID10032207
Molecular FormulaC26H30Cl2N2O6
Molecular Weight537.44 g/mol
Exact Mass536.15
IUPAC Name[5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)c(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@H](O)C1
InChIInChI=1S/C26H30Cl2N2O6/c27-17-1-2-23-16(9-17)12-26(36-23)4-7-29(8-5-26)13-19(32)15-35-24-11-22(33)21(28)10-20(24)25(34)30-6-3-18(31)14-30/h1-2,9-11,18-19,31-33H,3-8,12-15H2/t18-,19-/m0/s1
InChIKeyXWVFBOZRYAJUFX-OALUTQOASA-N
XLogP3.12
TPSA102.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.44
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 10032207) is [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1cc(Cl)c(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@H](O)C1.
What is the InChIKey of [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is XWVFBOZRYAJUFX-OALUTQOASA-N. The full InChI is InChI=1S/C26H30Cl2N2O6/c27-17-1-2-23-16(9-17)12-26(36-23)4-7-29(8-5-26)13-19(32)15-35-24-11-22(33)21(28)10-20(24)25(34)30-6-3-18(31)14-30/h1-2,9-11,18-19,31-33H,3-8,12-15H2/t18-,19-/m0/s1.
What are the key properties of [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
[5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 537.44 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 10032207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).