6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid

C28H35N3O4 — CID 141118832

IUPAC6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid
SMILESO=C(O)CCCCCN(CC(=O)N1CCc2ccccc2C1)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C28H35N3O4/c32-26(30-16-13-22-8-3-5-10-24(22)18-30)20-29(15-7-1-2-12-28(34)35)21-27(33)31-17-14-23-9-4-6-11-25(23)19-31/h3-6,8-11H,1-2,7,12-21H2,(H,34,35)
InChIKeyXIPNBELRYYMXCS-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.10
Rot. Bonds10

About 6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid

6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid (PubChem CID 141118832) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid
PubChem CID141118832
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid
SMILESO=C(O)CCCCCN(CC(=O)N1CCc2ccccc2C1)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C28H35N3O4/c32-26(30-16-13-22-8-3-5-10-24(22)18-30)20-29(15-7-1-2-12-28(34)35)21-27(33)31-17-14-23-9-4-6-11-25(23)19-31/h3-6,8-11H,1-2,7,12-21H2,(H,34,35)
InChIKeyXIPNBELRYYMXCS-UHFFFAOYSA-N
XLogP3.10
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid
CID 61010043
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 60689034
2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79269740
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108998886
2-[3-aminopropyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81493173
2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 78791109
2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27071730
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 43466454
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one
CID 109024426

Frequently Asked Questions

What is the IUPAC name of 6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid?
The IUPAC name of 6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid (CID 141118832) is 6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid.
What is the SMILES notation for 6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid?
The canonical SMILES for 6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid is O=C(O)CCCCCN(CC(=O)N1CCc2ccccc2C1)CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid?
The InChIKey is XIPNBELRYYMXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c32-26(30-16-13-22-8-3-5-10-24(22)18-30)20-29(15-7-1-2-12-28(34)35)21-27(33)31-17-14-23-9-4-6-11-25(23)19-31/h3-6,8-11H,1-2,7,12-21H2,(H,34,35).
What are the key properties of 6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid?
6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid has a molecular weight of 477.61 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid is sourced from PubChem (CID 141118832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).