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

C25H29ClN2O4 — CID 10072781

IUPAC2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C25H29ClN2O4/c26-18-5-8-22-17(13-18)14-25(32-22)9-11-28(12-10-25)15-20(29)16-31-23-4-2-1-3-21(23)24(30)27-19-6-7-19/h1-5,8,13,19-20,29H,6-7,9-12,14-16H2,(H,27,30)/t20-/m0/s1
InChIKeyJUUHNDDXTYAFHK-FQEVSTJZSA-N
MW456.97 g/mol
LogP3.44
Rot. Bonds7

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

2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropylbenzamide (PubChem CID 10072781) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropylbenzamide
PubChem CID10072781
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C25H29ClN2O4/c26-18-5-8-22-17(13-18)14-25(32-22)9-11-28(12-10-25)15-20(29)16-31-23-4-2-1-3-21(23)24(30)27-19-6-7-19/h1-5,8,13,19-20,29H,6-7,9-12,14-16H2,(H,27,30)/t20-/m0/s1
InChIKeyJUUHNDDXTYAFHK-FQEVSTJZSA-N
XLogP3.44
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-cyclopropylbenzamide?
The IUPAC name of 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropylbenzamide (CID 10072781) is 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropylbenzamide.
What is the SMILES notation for 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropylbenzamide?
The canonical SMILES for 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropylbenzamide is O=C(NC1CC1)c1ccccc1OC[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-cyclopropylbenzamide?
The InChIKey is JUUHNDDXTYAFHK-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c26-18-5-8-22-17(13-18)14-25(32-22)9-11-28(12-10-25)15-20(29)16-31-23-4-2-1-3-21(23)24(30)27-19-6-7-19/h1-5,8,13,19-20,29H,6-7,9-12,14-16H2,(H,27,30)/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-cyclopropylbenzamide?
2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropylbenzamide has a molecular weight of 456.97 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-cyclopropylbenzamide is sourced from PubChem (CID 10072781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).