4-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-N,N-dimethyl-2,2-diphenylbutanamide

C32H38N4O — CID 164916952

IUPAC4-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-N,N-dimethyl-2,2-diphenylbutanamide
SMILESCN(C)C(=O)C(CCNCCCCN1CCc2ccc(C#N)cc2C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H38N4O/c1-35(2)31(37)32(29-11-5-3-6-12-29,30-13-7-4-8-14-30)18-20-34-19-9-10-21-36-22-17-27-16-15-26(24-33)23-28(27)25-36/h3-8,11-16,23,34H,9-10,17-22,25H2,1-2H3
InChIKeyTYNGMNWXSRTYJA-UHFFFAOYSA-N
MW494.68 g/mol
LogP4.75
Rot. Bonds11

About 4-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-N,N-dimethyl-2,2-diphenylbutanamide

4-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-N,N-dimethyl-2,2-diphenylbutanamide (PubChem CID 164916952) has the molecular formula C32H38N4O and a molecular weight of 494.68 g/mol. Its IUPAC name is 4-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-N,N-dimethyl-2,2-diphenylbutanamide.

Molecular Properties

Compound Name4-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-N,N-dimethyl-2,2-diphenylbutanamide
PubChem CID164916952
Molecular FormulaC32H38N4O
Molecular Weight494.68 g/mol
Exact Mass494.30
IUPAC Name4-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-N,N-dimethyl-2,2-diphenylbutanamide
SMILESCN(C)C(=O)C(CCNCCCCN1CCc2ccc(C#N)cc2C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H38N4O/c1-35(2)31(37)32(29-11-5-3-6-12-29,30-13-7-4-8-14-30)18-20-34-19-9-10-21-36-22-17-27-16-15-26(24-33)23-28(27)25-36/h3-8,11-16,23,34H,9-10,17-22,25H2,1-2H3
InChIKeyTYNGMNWXSRTYJA-UHFFFAOYSA-N
XLogP4.75
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-N,N-dimethyl-2,2-diphenylbutanamide?
The IUPAC name of 4-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-N,N-dimethyl-2,2-diphenylbutanamide (CID 164916952) is 4-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-N,N-dimethyl-2,2-diphenylbutanamide.
What is the SMILES notation for 4-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-N,N-dimethyl-2,2-diphenylbutanamide?
The canonical SMILES for 4-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-N,N-dimethyl-2,2-diphenylbutanamide is CN(C)C(=O)C(CCNCCCCN1CCc2ccc(C#N)cc2C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-N,N-dimethyl-2,2-diphenylbutanamide?
The InChIKey is TYNGMNWXSRTYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O/c1-35(2)31(37)32(29-11-5-3-6-12-29,30-13-7-4-8-14-30)18-20-34-19-9-10-21-36-22-17-27-16-15-26(24-33)23-28(27)25-36/h3-8,11-16,23,34H,9-10,17-22,25H2,1-2H3.
What are the key properties of 4-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-N,N-dimethyl-2,2-diphenylbutanamide?
4-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-N,N-dimethyl-2,2-diphenylbutanamide has a molecular weight of 494.68 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-N,N-dimethyl-2,2-diphenylbutanamide is sourced from PubChem (CID 164916952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).