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

C32H45ClN2O6 — CID 68957860

IUPAC2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CCOC(C)(C)C)C(=O)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)OCc1cc(Cl)ccc12
InChIInChI=1S/C32H45ClN2O6/c1-22(2)18-35(14-15-40-31(3,4)5)30(38)27-8-7-25(36)17-29(27)39-21-26(37)19-34-12-10-32(11-13-34)28-9-6-24(33)16-23(28)20-41-32/h6-9,16-17,22,26,36-37H,10-15,18-21H2,1-5H3/t26-/m0/s1
InChIKeyPRBZGZHHESUZFN-SANMLTNESA-N
MW589.17 g/mol
LogP5.22
Rot. Bonds11

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

2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-(2-methylpropyl)benzamide (PubChem CID 68957860) has the molecular formula C32H45ClN2O6 and a molecular weight of 589.17 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-[(2-methylpropan-2-yl)oxy]ethyl]-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-[(2-methylpropan-2-yl)oxy]ethyl]-N-(2-methylpropyl)benzamide
PubChem CID68957860
Molecular FormulaC32H45ClN2O6
Molecular Weight589.17 g/mol
Exact Mass588.30
IUPAC Name2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CCOC(C)(C)C)C(=O)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)OCc1cc(Cl)ccc12
InChIInChI=1S/C32H45ClN2O6/c1-22(2)18-35(14-15-40-31(3,4)5)30(38)27-8-7-25(36)17-29(27)39-21-26(37)19-34-12-10-32(11-13-34)28-9-6-24(33)16-23(28)20-41-32/h6-9,16-17,22,26,36-37H,10-15,18-21H2,1-5H3/t26-/m0/s1
InChIKeyPRBZGZHHESUZFN-SANMLTNESA-N
XLogP5.22
TPSA91.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.17
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[(2-methylpropan-2-yl)oxy]ethyl]-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-[(2-methylpropan-2-yl)oxy]ethyl]-N-(2-methylpropyl)benzamide (CID 68957860) is 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-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-[(2-methylpropan-2-yl)oxy]ethyl]-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-[(2-methylpropan-2-yl)oxy]ethyl]-N-(2-methylpropyl)benzamide is CC(C)CN(CCOC(C)(C)C)C(=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-[(2-methylpropan-2-yl)oxy]ethyl]-N-(2-methylpropyl)benzamide?
The InChIKey is PRBZGZHHESUZFN-SANMLTNESA-N. The full InChI is InChI=1S/C32H45ClN2O6/c1-22(2)18-35(14-15-40-31(3,4)5)30(38)27-8-7-25(36)17-29(27)39-21-26(37)19-34-12-10-32(11-13-34)28-9-6-24(33)16-23(28)20-41-32/h6-9,16-17,22,26,36-37H,10-15,18-21H2,1-5H3/t26-/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-[(2-methylpropan-2-yl)oxy]ethyl]-N-(2-methylpropyl)benzamide?
2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 589.17 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(2-methylpropan-2-yl)oxy]ethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 68957860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).