2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-hydroxybenzamide

C25H29ClN2O5 — CID 10367570

IUPAC2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-hydroxybenzamide
SMILESO=C(NC1CC1)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C25H29ClN2O5/c26-17-1-6-22-16(11-17)13-25(33-22)7-9-28(10-8-25)14-20(30)15-32-23-12-19(29)4-5-21(23)24(31)27-18-2-3-18/h1,4-6,11-12,18,20,29-30H,2-3,7-10,13-15H2,(H,27,31)/t20-/m0/s1
InChIKeyQUWFBAJQLUHXBF-FQEVSTJZSA-N
MW472.97 g/mol
LogP3.15
Rot. Bonds7

About 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-hydroxybenzamide

2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-hydroxybenzamide (PubChem CID 10367570) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-hydroxybenzamide.

Molecular Properties

Compound Name2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-hydroxybenzamide
PubChem CID10367570
Molecular FormulaC25H29ClN2O5
Molecular Weight472.97 g/mol
Exact Mass472.18
IUPAC Name2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-hydroxybenzamide
SMILESO=C(NC1CC1)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C25H29ClN2O5/c26-17-1-6-22-16(11-17)13-25(33-22)7-9-28(10-8-25)14-20(30)15-32-23-12-19(29)4-5-21(23)24(31)27-18-2-3-18/h1,4-6,11-12,18,20,29-30H,2-3,7-10,13-15H2,(H,27,31)/t20-/m0/s1
InChIKeyQUWFBAJQLUHXBF-FQEVSTJZSA-N
XLogP3.15
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 53.15
H-Bond Donors ≤ 53
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]-N-cyclopropyl-4-hydroxybenzamide?
The IUPAC name of 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-hydroxybenzamide (CID 10367570) is 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-hydroxybenzamide.
What is the SMILES notation for 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-hydroxybenzamide?
The canonical SMILES for 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-hydroxybenzamide is O=C(NC1CC1)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2.
What is the InChIKey of 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-hydroxybenzamide?
The InChIKey is QUWFBAJQLUHXBF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29ClN2O5/c26-17-1-6-22-16(11-17)13-25(33-22)7-9-28(10-8-25)14-20(30)15-32-23-12-19(29)4-5-21(23)24(31)27-18-2-3-18/h1,4-6,11-12,18,20,29-30H,2-3,7-10,13-15H2,(H,27,31)/t20-/m0/s1.
What are the key properties of 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-hydroxybenzamide?
2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-hydroxybenzamide has a molecular weight of 472.97 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 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]-N-cyclopropyl-4-hydroxybenzamide is sourced from PubChem (CID 10367570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).