2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

C29H39N3O3 — CID 166701629

IUPAC2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N(C)Cc1c(C=O)cccc1CCCCCN1CCc2ccccc2C1
InChIInChI=1S/C29H39N3O3/c1-30-29(35)28(15-9-19-33)31(2)21-27-24(13-8-14-26(27)22-34)11-4-3-7-17-32-18-16-23-10-5-6-12-25(23)20-32/h5-6,8,10,12-14,19,22,28H,3-4,7,9,11,15-18,20-21H2,1-2H3,(H,30,35)
InChIKeyAAZXVKBADWVNKR-UHFFFAOYSA-N
MW477.65 g/mol
LogP3.80
Rot. Bonds14

About 2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (PubChem CID 166701629) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
PubChem CID166701629
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N(C)Cc1c(C=O)cccc1CCCCCN1CCc2ccccc2C1
InChIInChI=1S/C29H39N3O3/c1-30-29(35)28(15-9-19-33)31(2)21-27-24(13-8-14-26(27)22-34)11-4-3-7-17-32-18-16-23-10-5-6-12-25(23)20-32/h5-6,8,10,12-14,19,22,28H,3-4,7,9,11,15-18,20-21H2,1-2H3,(H,30,35)
InChIKeyAAZXVKBADWVNKR-UHFFFAOYSA-N
XLogP3.80
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-formyl-6-propan-2-ylphenyl)methyl-methylamino]-N-methyl-5-oxopentanamide
CID 177202054
2-[[2-[(2-fluoro-3-formylphenyl)methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;N-methylmethanamine
CID 145071019
2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921334
2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline
CID 59001097
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
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)pentan-1-amine
CID 62424621
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)butan-1-amine
CID 55070080
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
4-(1,3-dihydroisoindol-2-yl)butanal
CID 115017901

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (CID 166701629) is 2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N(C)Cc1c(C=O)cccc1CCCCCN1CCc2ccccc2C1.
What is the InChIKey of 2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The InChIKey is AAZXVKBADWVNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-30-29(35)28(15-9-19-33)31(2)21-27-24(13-8-14-26(27)22-34)11-4-3-7-17-32-18-16-23-10-5-6-12-25(23)20-32/h5-6,8,10,12-14,19,22,28H,3-4,7,9,11,15-18,20-21H2,1-2H3,(H,30,35).
What are the key properties of 2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide has a molecular weight of 477.65 g/mol, XLogP of 3.80, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166701629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).