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

C26H31ClN2O5 — CID 68959680

IUPAC2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(cyclopropylmethyl)-4-hydroxybenzamide
SMILESO=C(NCC1CC1)c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C26H31ClN2O5/c27-19-3-6-23-18(11-19)13-26(34-23)7-9-29(10-8-26)15-21(31)16-33-24-12-20(30)4-5-22(24)25(32)28-14-17-1-2-17/h3-6,11-12,17,21,30-31H,1-2,7-10,13-16H2,(H,28,32)/t21-/m1/s1
InChIKeyRLRCRKXUWIIQRX-OAQYLSRUSA-N
MW487.00 g/mol
LogP3.39
Rot. Bonds8

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

2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(cyclopropylmethyl)-4-hydroxybenzamide (PubChem CID 68959680) has the molecular formula C26H31ClN2O5 and a molecular weight of 487.00 g/mol. Its IUPAC name is 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(cyclopropylmethyl)-4-hydroxybenzamide.

Molecular Properties

Compound Name2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(cyclopropylmethyl)-4-hydroxybenzamide
PubChem CID68959680
Molecular FormulaC26H31ClN2O5
Molecular Weight487.00 g/mol
Exact Mass486.19
IUPAC Name2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(cyclopropylmethyl)-4-hydroxybenzamide
SMILESO=C(NCC1CC1)c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C26H31ClN2O5/c27-19-3-6-23-18(11-19)13-26(34-23)7-9-29(10-8-26)15-21(31)16-33-24-12-20(30)4-5-22(24)25(32)28-14-17-1-2-17/h3-6,11-12,17,21,30-31H,1-2,7-10,13-16H2,(H,28,32)/t21-/m1/s1
InChIKeyRLRCRKXUWIIQRX-OAQYLSRUSA-N
XLogP3.39
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-aminoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide
CID 68961999
N-(2-acetamidoethyl)-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide
CID 10391877
N-(2-acetamidoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide
CID 68961231
[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 68963689
[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-fluoropiperidin-1-yl)methanone
CID 68957652
2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 25012909
2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide
CID 10412648
1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-cyclopropylurea
CID 72945510
2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-methoxybenzamide
CID 68959625
(2S)-1-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzoyl]pyrrolidine-2-carboxamide
CID 69149207
2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide
CID 10094211
N-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-2,2,2-trifluoro-N-methylacetamide
CID 87292299

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(cyclopropylmethyl)-4-hydroxybenzamide?
The IUPAC name of 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(cyclopropylmethyl)-4-hydroxybenzamide (CID 68959680) is 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(cyclopropylmethyl)-4-hydroxybenzamide.
What is the SMILES notation for 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(cyclopropylmethyl)-4-hydroxybenzamide?
The canonical SMILES for 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(cyclopropylmethyl)-4-hydroxybenzamide is O=C(NCC1CC1)c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2.
What is the InChIKey of 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(cyclopropylmethyl)-4-hydroxybenzamide?
The InChIKey is RLRCRKXUWIIQRX-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31ClN2O5/c27-19-3-6-23-18(11-19)13-26(34-23)7-9-29(10-8-26)15-21(31)16-33-24-12-20(30)4-5-22(24)25(32)28-14-17-1-2-17/h3-6,11-12,17,21,30-31H,1-2,7-10,13-16H2,(H,28,32)/t21-/m1/s1.
What are the key properties of 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(cyclopropylmethyl)-4-hydroxybenzamide?
2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(cyclopropylmethyl)-4-hydroxybenzamide has a molecular weight of 487.00 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(cyclopropylmethyl)-4-hydroxybenzamide is sourced from PubChem (CID 68959680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).