6-[2-[5-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C31H43ClN4O4Si — CID 168998266

IUPAC6-[2-[5-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCNC(=O)N1CCc2cc(OCCN3CCC4(CC3)C(=O)N(COCC[Si](C)(C)C)c3ccc(Cl)cc34)ccc2C1
InChIInChI=1S/C31H43ClN4O4Si/c1-33-30(38)35-12-9-23-19-26(7-5-24(23)21-35)40-16-15-34-13-10-31(11-14-34)27-20-25(32)6-8-28(27)36(29(31)37)22-39-17-18-41(2,3)4/h5-8,19-20H,9-18,21-22H2,1-4H3,(H,33,38)
InChIKeyXZPOIVHWCRASOQ-UHFFFAOYSA-N
MW599.25 g/mol
LogP5.11
Rot. Bonds9

About 6-[2-[5-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

6-[2-[5-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 168998266) has the molecular formula C31H43ClN4O4Si and a molecular weight of 599.25 g/mol. Its IUPAC name is 6-[2-[5-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name6-[2-[5-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID168998266
Molecular FormulaC31H43ClN4O4Si
Molecular Weight599.25 g/mol
Exact Mass598.27
IUPAC Name6-[2-[5-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCNC(=O)N1CCc2cc(OCCN3CCC4(CC3)C(=O)N(COCC[Si](C)(C)C)c3ccc(Cl)cc34)ccc2C1
InChIInChI=1S/C31H43ClN4O4Si/c1-33-30(38)35-12-9-23-19-26(7-5-24(23)21-35)40-16-15-34-13-10-31(11-14-34)27-20-25(32)6-8-28(27)36(29(31)37)22-39-17-18-41(2,3)4/h5-8,19-20H,9-18,21-22H2,1-4H3,(H,33,38)
InChIKeyXZPOIVHWCRASOQ-UHFFFAOYSA-N
XLogP5.11
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.25
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 6-[2-[5-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 168998266) is 6-[2-[5-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 6-[2-[5-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 6-[2-[5-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is CNC(=O)N1CCc2cc(OCCN3CCC4(CC3)C(=O)N(COCC[Si](C)(C)C)c3ccc(Cl)cc34)ccc2C1.
What is the InChIKey of 6-[2-[5-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is XZPOIVHWCRASOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN4O4Si/c1-33-30(38)35-12-9-23-19-26(7-5-24(23)21-35)40-16-15-34-13-10-31(11-14-34)27-20-25(32)6-8-28(27)36(29(31)37)22-39-17-18-41(2,3)4/h5-8,19-20H,9-18,21-22H2,1-4H3,(H,33,38).
What are the key properties of 6-[2-[5-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
6-[2-[5-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 599.25 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 168998266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).