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

C26H31ClN2O5 — CID 68959625

IUPAC2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2CC2)c(OC[C@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1
InChIInChI=1S/C26H31ClN2O5/c1-32-21-5-6-22(25(31)28-19-3-4-19)24(13-21)33-16-20(30)15-29-10-8-26(9-11-29)14-17-12-18(27)2-7-23(17)34-26/h2,5-7,12-13,19-20,30H,3-4,8-11,14-16H2,1H3,(H,28,31)/t20-/m1/s1
InChIKeyMVACDKPCOURBQW-HXUWFJFHSA-N
MW487.00 g/mol
LogP3.45
Rot. Bonds8

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

2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-methoxybenzamide (PubChem CID 68959625) 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-cyclopropyl-4-methoxybenzamide.

Molecular Properties

Compound Name2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-methoxybenzamide
PubChem CID68959625
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-cyclopropyl-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2CC2)c(OC[C@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1
InChIInChI=1S/C26H31ClN2O5/c1-32-21-5-6-22(25(31)28-19-3-4-19)24(13-21)33-16-20(30)15-29-10-8-26(9-11-29)14-17-12-18(27)2-7-23(17)34-26/h2,5-7,12-13,19-20,30H,3-4,8-11,14-16H2,1H3,(H,28,31)/t20-/m1/s1
InChIKeyMVACDKPCOURBQW-HXUWFJFHSA-N
XLogP3.45
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide
CID 10412648
2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methoxy]benzamide
CID 68958968
2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(cyclopropylmethyl)-4-hydroxybenzamide
CID 68959680
[3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(methylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
CID 87292298
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 68957661
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
N-(2-aminoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide
CID 68961999
N-[(3S)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]pyrrolidin-3-yl]acetamide
CID 71655629
1-cyclopropyl-3-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]urea
CID 72945511
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-morpholin-4-ylmethanone
CID 68960885
methyl 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoate
CID 68965559

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-cyclopropyl-4-methoxybenzamide?
The IUPAC name of 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-methoxybenzamide (CID 68959625) is 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-methoxybenzamide.
What is the SMILES notation for 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-methoxybenzamide?
The canonical SMILES for 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-methoxybenzamide is COc1ccc(C(=O)NC2CC2)c(OC[C@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1.
What is the InChIKey of 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-methoxybenzamide?
The InChIKey is MVACDKPCOURBQW-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31ClN2O5/c1-32-21-5-6-22(25(31)28-19-3-4-19)24(13-21)33-16-20(30)15-29-10-8-26(9-11-29)14-17-12-18(27)2-7-23(17)34-26/h2,5-7,12-13,19-20,30H,3-4,8-11,14-16H2,1H3,(H,28,31)/t20-/m1/s1.
What are the key properties of 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-methoxybenzamide?
2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-methoxybenzamide has a molecular weight of 487.00 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 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-cyclopropyl-4-methoxybenzamide is sourced from PubChem (CID 68959625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).