2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-methylpropyl)benzamide

C26H33ClN2O5 — CID 68960785

IUPAC2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)OCc1cc(Cl)ccc12
InChIInChI=1S/C26H33ClN2O5/c1-17(2)13-28-25(32)22-5-4-20(30)12-24(22)33-16-21(31)14-29-9-7-26(8-10-29)23-6-3-19(27)11-18(23)15-34-26/h3-6,11-12,17,21,30-31H,7-10,13-16H2,1-2H3,(H,28,32)/t21-/m0/s1
InChIKeyRCFQWYDZJNZFBG-NRFANRHFSA-N
MW489.01 g/mol
LogP3.69
Rot. Bonds8

About 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-methylpropyl)benzamide

2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-methylpropyl)benzamide (PubChem CID 68960785) has the molecular formula C26H33ClN2O5 and a molecular weight of 489.01 g/mol. Its IUPAC name is 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-methylpropyl)benzamide
PubChem CID68960785
Molecular FormulaC26H33ClN2O5
Molecular Weight489.01 g/mol
Exact Mass488.21
IUPAC Name2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)OCc1cc(Cl)ccc12
InChIInChI=1S/C26H33ClN2O5/c1-17(2)13-28-25(32)22-5-4-20(30)12-24(22)33-16-21(31)14-29-9-7-26(8-10-29)23-6-3-19(27)11-18(23)15-34-26/h3-6,11-12,17,21,30-31H,7-10,13-16H2,1-2H3,(H,28,32)/t21-/m0/s1
InChIKeyRCFQWYDZJNZFBG-NRFANRHFSA-N
XLogP3.69
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.01
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-methylpropyl)benzamide (CID 68960785) is 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)OCc1cc(Cl)ccc12.
What is the InChIKey of 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-methylpropyl)benzamide?
The InChIKey is RCFQWYDZJNZFBG-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33ClN2O5/c1-17(2)13-28-25(32)22-5-4-20(30)12-24(22)33-16-21(31)14-29-9-7-26(8-10-29)23-6-3-19(27)11-18(23)15-34-26/h3-6,11-12,17,21,30-31H,7-10,13-16H2,1-2H3,(H,28,32)/t21-/m0/s1.
What are the key properties of 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-methylpropyl)benzamide?
2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-methylpropyl)benzamide has a molecular weight of 489.01 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 68960785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).