2-[(2-chloro-5-hydroxyphenyl)methyl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid

C32H39ClN2O11 — CID 69263857

IUPAC2-[(2-chloro-5-hydroxyphenyl)methyl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(C(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)OCc1ccccc12)N1CC[C@H]1CO.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H31ClN2O4.C6H8O7/c27-24-6-5-22(31)14-19(24)13-20(25(32)29-10-7-21(29)16-30)15-28-11-8-26(9-12-28)23-4-2-1-3-18(23)17-33-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-6,14,20-21,30-31H,7-13,15-17H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t20?,21-;/m0./s1
InChIKeyHALNCPOKFONZTK-NPTNJNKCSA-N
MW663.12 g/mol
LogP2.07
Rot. Bonds11

About 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[(2-chloro-5-hydroxyphenyl)methyl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 69263857) has the molecular formula C32H39ClN2O11 and a molecular weight of 663.12 g/mol. Its IUPAC name is 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-hydroxyphenyl)methyl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID69263857
Molecular FormulaC32H39ClN2O11
Molecular Weight663.12 g/mol
Exact Mass662.22
IUPAC Name2-[(2-chloro-5-hydroxyphenyl)methyl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(C(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)OCc1ccccc12)N1CC[C@H]1CO.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H31ClN2O4.C6H8O7/c27-24-6-5-22(31)14-19(24)13-20(25(32)29-10-7-21(29)16-30)15-28-11-8-26(9-12-28)23-4-2-1-3-18(23)17-33-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-6,14,20-21,30-31H,7-13,15-17H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t20?,21-;/m0./s1
InChIKeyHALNCPOKFONZTK-NPTNJNKCSA-N
XLogP2.07
TPSA205.37 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.12
LogP ≤ 52.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 69263857) is 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(C(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)OCc1ccccc12)N1CC[C@H]1CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is HALNCPOKFONZTK-NPTNJNKCSA-N. The full InChI is InChI=1S/C26H31ClN2O4.C6H8O7/c27-24-6-5-22(31)14-19(24)13-20(25(32)29-10-7-21(29)16-30)15-28-11-8-26(9-12-28)23-4-2-1-3-18(23)17-33-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-6,14,20-21,30-31H,7-13,15-17H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t20?,21-;/m0./s1.
What are the key properties of 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[(2-chloro-5-hydroxyphenyl)methyl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 663.12 g/mol, XLogP of 2.07, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 69263857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).