2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

C27H41N3O3S — CID 166920982

IUPAC2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N(C)Cc1c(C=O)cccc1SCCCCCCCN1CC2CC2C1
InChIInChI=1S/C27H41N3O3S/c1-28-27(33)25(11-9-14-31)29(2)19-24-21(20-32)10-8-12-26(24)34-15-7-5-3-4-6-13-30-17-22-16-23(22)18-30/h8,10,12,14,20,22-23,25H,3-7,9,11,13,15-19H2,1-2H3,(H,28,33)
InChIKeyYBLFDSIGBHWHED-UHFFFAOYSA-N
MW487.71 g/mol
LogP4.02
Rot. Bonds17

About 2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (PubChem CID 166920982) has the molecular formula C27H41N3O3S and a molecular weight of 487.71 g/mol. Its IUPAC name is 2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
PubChem CID166920982
Molecular FormulaC27H41N3O3S
Molecular Weight487.71 g/mol
Exact Mass487.29
IUPAC Name2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N(C)Cc1c(C=O)cccc1SCCCCCCCN1CC2CC2C1
InChIInChI=1S/C27H41N3O3S/c1-28-27(33)25(11-9-14-31)29(2)19-24-21(20-32)10-8-12-26(24)34-15-7-5-3-4-6-13-30-17-22-16-23(22)18-30/h8,10,12,14,20,22-23,25H,3-7,9,11,13,15-19H2,1-2H3,(H,28,33)
InChIKeyYBLFDSIGBHWHED-UHFFFAOYSA-N
XLogP4.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.71
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921334
2-[(2-formyl-6-propan-2-ylphenyl)methyl-methylamino]-N-methyl-5-oxopentanamide
CID 177202054
2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166701629
2-[[2-[8-[4-(4-fluorophenyl)piperazin-1-yl]octylsulfanyl]-6-formylphenyl]methyl-methylamino]pentanedial
CID 166921225
2-[[2-(7-anilinoheptylsulfanyl)-6-formylphenyl]methyl-methylamino]pentanedial
CID 166921391
2-[[2-[(2-fluoro-3-formylphenyl)methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;N-methylmethanamine
CID 145071019
4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921341
4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921392
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-(8-piperidin-1-yloctylsulfanyl)benzaldehyde
CID 166921342
2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 170980066
2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166797550
6-[2-[2-[6-(3,4-dihydro-2H-chromen-6-yloxy)hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]phenyl]hexanamide
CID 170004383

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (CID 166920982) is 2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N(C)Cc1c(C=O)cccc1SCCCCCCCN1CC2CC2C1.
What is the InChIKey of 2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The InChIKey is YBLFDSIGBHWHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3S/c1-28-27(33)25(11-9-14-31)29(2)19-24-21(20-32)10-8-12-26(24)34-15-7-5-3-4-6-13-30-17-22-16-23(22)18-30/h8,10,12,14,20,22-23,25H,3-7,9,11,13,15-19H2,1-2H3,(H,28,33).
What are the key properties of 2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide has a molecular weight of 487.71 g/mol, XLogP of 4.02, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166920982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).