N-[4-(5-phenylpent-1-enyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C27H28N2O — CID 68746516

IUPACN-[4-(5-phenylpent-1-enyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(C=CCCCc2ccccc2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C27H28N2O/c30-27(29-20-19-24-13-7-8-14-25(24)21-29)28-26-17-15-23(16-18-26)12-6-2-5-11-22-9-3-1-4-10-22/h1,3-4,6-10,12-18H,2,5,11,19-21H2,(H,28,30)
InChIKeyXSHDRHREGBHKLU-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.31
Rot. Bonds6

About N-[4-(5-phenylpent-1-enyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[4-(5-phenylpent-1-enyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 68746516) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is N-[4-(5-phenylpent-1-enyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-(5-phenylpent-1-enyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID68746516
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC NameN-[4-(5-phenylpent-1-enyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(C=CCCCc2ccccc2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C27H28N2O/c30-27(29-20-19-24-13-7-8-14-25(24)21-29)28-26-17-15-23(16-18-26)12-6-2-5-11-22-9-3-1-4-10-22/h1,3-4,6-10,12-18H,2,5,11,19-21H2,(H,28,30)
InChIKeyXSHDRHREGBHKLU-UHFFFAOYSA-N
XLogP6.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(2-phenylethylamino)prop-1-enyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 123921681
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
N-[4-[(2-phenylmethoxyacetyl)amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 68753684
N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989160
N-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 68752010
N-(4-formylphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 86665079
N-(3,5-dihydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108895492
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 2594222
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one
CID 121153492
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one
CID 121153497
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199367

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-phenylpent-1-enyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[4-(5-phenylpent-1-enyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 68746516) is N-[4-(5-phenylpent-1-enyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[4-(5-phenylpent-1-enyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[4-(5-phenylpent-1-enyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccc(C=CCCCc2ccccc2)cc1)N1CCc2ccccc2C1.
What is the InChIKey of N-[4-(5-phenylpent-1-enyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is XSHDRHREGBHKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O/c30-27(29-20-19-24-13-7-8-14-25(24)21-29)28-26-17-15-23(16-18-26)12-6-2-5-11-22-9-3-1-4-10-22/h1,3-4,6-10,12-18H,2,5,11,19-21H2,(H,28,30).
What are the key properties of N-[4-(5-phenylpent-1-enyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[4-(5-phenylpent-1-enyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 396.53 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-phenylpent-1-enyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 68746516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).