2-(3,4-dichlorophenyl)-2-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide

C35H41Cl2N3O5 — CID 44528722

IUPAC2-(3,4-dichlorophenyl)-2-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide
SMILESCOc1cc(NC(=O)N2CCOC(CCN3CCC4(CCc5ccccc54)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C35H41Cl2N3O5/c1-42-30-21-26(22-31(43-2)32(30)44-3)38-33(41)40-18-19-45-35(23-40,25-8-9-28(36)29(37)20-25)14-17-39-15-12-34(13-16-39)11-10-24-6-4-5-7-27(24)34/h4-9,20-22H,10-19,23H2,1-3H3,(H,38,41)
InChIKeyLTFZIGWTCPMTAW-UHFFFAOYSA-N
MW654.64 g/mol
LogP7.15
Rot. Bonds8

About 2-(3,4-dichlorophenyl)-2-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide

2-(3,4-dichlorophenyl)-2-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide (PubChem CID 44528722) has the molecular formula C35H41Cl2N3O5 and a molecular weight of 654.64 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide
PubChem CID44528722
Molecular FormulaC35H41Cl2N3O5
Molecular Weight654.64 g/mol
Exact Mass653.24
IUPAC Name2-(3,4-dichlorophenyl)-2-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide
SMILESCOc1cc(NC(=O)N2CCOC(CCN3CCC4(CCc5ccccc54)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C35H41Cl2N3O5/c1-42-30-21-26(22-31(43-2)32(30)44-3)38-33(41)40-18-19-45-35(23-40,25-8-9-28(36)29(37)20-25)14-17-39-15-12-34(13-16-39)11-10-24-6-4-5-7-27(24)34/h4-9,20-22H,10-19,23H2,1-3H3,(H,38,41)
InChIKeyLTFZIGWTCPMTAW-UHFFFAOYSA-N
XLogP7.15
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.64
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide (CID 44528722) is 2-(3,4-dichlorophenyl)-2-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide is COc1cc(NC(=O)N2CCOC(CCN3CCC4(CCc5ccccc54)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide?
The InChIKey is LTFZIGWTCPMTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl2N3O5/c1-42-30-21-26(22-31(43-2)32(30)44-3)38-33(41)40-18-19-45-35(23-40,25-8-9-28(36)29(37)20-25)14-17-39-15-12-34(13-16-39)11-10-24-6-4-5-7-27(24)34/h4-9,20-22H,10-19,23H2,1-3H3,(H,38,41).
What are the key properties of 2-(3,4-dichlorophenyl)-2-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide?
2-(3,4-dichlorophenyl)-2-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide has a molecular weight of 654.64 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)-N-(3,4,5-trimethoxyphenyl)morpholine-4-carboxamide is sourced from PubChem (CID 44528722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).