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-N-(4-hydroxybutyl)-N-methylacetamide

C42H53Cl2N3O8 — CID 69315635

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-N-(4-hydroxybutyl)-N-methylacetamide
SMILESCOc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3C[C@@H]4OCC(=O)N(C)CCCCO)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C42H53Cl2N3O8/c1-45(16-7-8-21-48)38(49)27-54-37-25-29-9-5-6-10-32(29)41(37)13-17-46(18-14-41)19-15-42(31-11-12-33(43)34(44)26-31)28-47(20-22-55-42)40(50)30-23-35(51-2)39(53-4)36(24-30)52-3/h5-6,9-12,23-24,26,37,48H,7-8,13-22,25,27-28H2,1-4H3/t37-,42-/m0/s1
InChIKeyWJHCQNQHPVOWKL-VPHSWYRMSA-N
MW798.80 g/mol
LogP5.98
Rot. Bonds15

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-N-(4-hydroxybutyl)-N-methylacetamide

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-N-(4-hydroxybutyl)-N-methylacetamide (PubChem CID 69315635) has the molecular formula C42H53Cl2N3O8 and a molecular weight of 798.80 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-N-(4-hydroxybutyl)-N-methylacetamide.

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-N-(4-hydroxybutyl)-N-methylacetamide
PubChem CID69315635
Molecular FormulaC42H53Cl2N3O8
Molecular Weight798.80 g/mol
Exact Mass797.32
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-N-(4-hydroxybutyl)-N-methylacetamide
SMILESCOc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3C[C@@H]4OCC(=O)N(C)CCCCO)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C42H53Cl2N3O8/c1-45(16-7-8-21-48)38(49)27-54-37-25-29-9-5-6-10-32(29)41(37)13-17-46(18-14-41)19-15-42(31-11-12-33(43)34(44)26-31)28-47(20-22-55-42)40(50)30-23-35(51-2)39(53-4)36(24-30)52-3/h5-6,9-12,23-24,26,37,48H,7-8,13-22,25,27-28H2,1-4H3/t37-,42-/m0/s1
InChIKeyWJHCQNQHPVOWKL-VPHSWYRMSA-N
XLogP5.98
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.80
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-N-(4-hydroxybutyl)-N-methylacetamide 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-N-(4-hydroxybutyl)-N-methylacetamide?
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-N-(4-hydroxybutyl)-N-methylacetamide (CID 69315635) 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-N-(4-hydroxybutyl)-N-methylacetamide.
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-N-(4-hydroxybutyl)-N-methylacetamide?
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-N-(4-hydroxybutyl)-N-methylacetamide is COc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3C[C@@H]4OCC(=O)N(C)CCCCO)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.
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-N-(4-hydroxybutyl)-N-methylacetamide?
The InChIKey is WJHCQNQHPVOWKL-VPHSWYRMSA-N. The full InChI is InChI=1S/C42H53Cl2N3O8/c1-45(16-7-8-21-48)38(49)27-54-37-25-29-9-5-6-10-32(29)41(37)13-17-46(18-14-41)19-15-42(31-11-12-33(43)34(44)26-31)28-47(20-22-55-42)40(50)30-23-35(51-2)39(53-4)36(24-30)52-3/h5-6,9-12,23-24,26,37,48H,7-8,13-22,25,27-28H2,1-4H3/t37-,42-/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-N-(4-hydroxybutyl)-N-methylacetamide?
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-N-(4-hydroxybutyl)-N-methylacetamide has a molecular weight of 798.80 g/mol, XLogP of 5.98, 15 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-N-(4-hydroxybutyl)-N-methylacetamide is sourced from PubChem (CID 69315635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).