2-[(2S)-1'-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-[4-(3-hydroxypropyl)piperidin-1-yl]ethanone;hydrochloride

C45H58Cl3N3O8 — CID 69314208

IUPAC2-[(2S)-1'-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-[4-(3-hydroxypropyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3C[C@@H]4OCC(=O)N3CCC(CCCO)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.Cl
InChIInChI=1S/C45H57Cl2N3O8.ClH/c1-54-38-25-33(26-39(55-2)42(38)56-3)43(53)50-22-24-58-45(30-50,34-10-11-36(46)37(47)28-34)16-21-48-19-14-44(15-20-48)35-9-5-4-8-32(35)27-40(44)57-29-41(52)49-17-12-31(13-18-49)7-6-23-51;/h4-5,8-11,25-26,28,31,40,51H,6-7,12-24,27,29-30H2,1-3H3;1H/t40-,45-;/m0./s1
InChIKeyQBXOUGMCLZZGGI-AEMGCRFYSA-N
MW875.33 g/mol
LogP7.19
Rot. Bonds14

About 2-[(2S)-1'-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-[4-(3-hydroxypropyl)piperidin-1-yl]ethanone;hydrochloride

2-[(2S)-1'-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-[4-(3-hydroxypropyl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 69314208) has the molecular formula C45H58Cl3N3O8 and a molecular weight of 875.33 g/mol. Its IUPAC name is 2-[(2S)-1'-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-[4-(3-hydroxypropyl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-[(2S)-1'-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-[4-(3-hydroxypropyl)piperidin-1-yl]ethanone;hydrochloride
PubChem CID69314208
Molecular FormulaC45H58Cl3N3O8
Molecular Weight875.33 g/mol
Exact Mass873.33
IUPAC Name2-[(2S)-1'-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-[4-(3-hydroxypropyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3C[C@@H]4OCC(=O)N3CCC(CCCO)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.Cl
InChIInChI=1S/C45H57Cl2N3O8.ClH/c1-54-38-25-33(26-39(55-2)42(38)56-3)43(53)50-22-24-58-45(30-50,34-10-11-36(46)37(47)28-34)16-21-48-19-14-44(15-20-48)35-9-5-4-8-32(35)27-40(44)57-29-41(52)49-17-12-31(13-18-49)7-6-23-51;/h4-5,8-11,25-26,28,31,40,51H,6-7,12-24,27,29-30H2,1-3H3;1H/t40-,45-;/m0./s1
InChIKeyQBXOUGMCLZZGGI-AEMGCRFYSA-N
XLogP7.19
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.33
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(2S)-1'-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-[4-(3-hydroxypropyl)piperidin-1-yl]ethanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1'-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-[4-(3-hydroxypropyl)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-[(2S)-1'-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-[4-(3-hydroxypropyl)piperidin-1-yl]ethanone;hydrochloride (CID 69314208) is 2-[(2S)-1'-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-[4-(3-hydroxypropyl)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-[(2S)-1'-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-[4-(3-hydroxypropyl)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-[(2S)-1'-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-[4-(3-hydroxypropyl)piperidin-1-yl]ethanone;hydrochloride is COc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3C[C@@H]4OCC(=O)N3CCC(CCCO)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.Cl.
What is the InChIKey of 2-[(2S)-1'-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-[4-(3-hydroxypropyl)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is QBXOUGMCLZZGGI-AEMGCRFYSA-N. The full InChI is InChI=1S/C45H57Cl2N3O8.ClH/c1-54-38-25-33(26-39(55-2)42(38)56-3)43(53)50-22-24-58-45(30-50,34-10-11-36(46)37(47)28-34)16-21-48-19-14-44(15-20-48)35-9-5-4-8-32(35)27-40(44)57-29-41(52)49-17-12-31(13-18-49)7-6-23-51;/h4-5,8-11,25-26,28,31,40,51H,6-7,12-24,27,29-30H2,1-3H3;1H/t40-,45-;/m0./s1.
What are the key properties of 2-[(2S)-1'-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-[4-(3-hydroxypropyl)piperidin-1-yl]ethanone;hydrochloride?
2-[(2S)-1'-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-[4-(3-hydroxypropyl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 875.33 g/mol, XLogP of 7.19, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1'-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-[4-(3-hydroxypropyl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 69314208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).