5-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide

C24H26BrN3O2 — CID 43956293

IUPAC5-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide
SMILESCN(C)c1ccc(C(CNC(=O)c2ccc(Br)o2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H26BrN3O2/c1-27(2)20-9-7-18(8-10-20)21(15-26-24(29)22-11-12-23(25)30-22)28-14-13-17-5-3-4-6-19(17)16-28/h3-12,21H,13-16H2,1-2H3,(H,26,29)
InChIKeyIGZYAQAHTIXAGF-UHFFFAOYSA-N
MW468.40 g/mol
LogP4.64
Rot. Bonds6

About 5-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide

5-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide (PubChem CID 43956293) has the molecular formula C24H26BrN3O2 and a molecular weight of 468.40 g/mol. Its IUPAC name is 5-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide
PubChem CID43956293
Molecular FormulaC24H26BrN3O2
Molecular Weight468.40 g/mol
Exact Mass467.12
IUPAC Name5-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide
SMILESCN(C)c1ccc(C(CNC(=O)c2ccc(Br)o2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H26BrN3O2/c1-27(2)20-9-7-18(8-10-20)21(15-26-24(29)22-11-12-23(25)30-22)28-14-13-17-5-3-4-6-19(17)16-28/h3-12,21H,13-16H2,1-2H3,(H,26,29)
InChIKeyIGZYAQAHTIXAGF-UHFFFAOYSA-N
XLogP4.64
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 43956302
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-methylbenzamide
CID 43956325
phenyl N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate
CID 7497734
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-(trifluoromethyl)benzamide
CID 27420253
benzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate
CID 43956346
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide
CID 7497647
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide
CID 43956255
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-ethoxybenzamide
CID 27652351
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(1-phenylethyl)oxamide
CID 43996913
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,3-dimethoxybenzamide
CID 43956260
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(3-hydroxypropyl)oxamide
CID 7645538
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 41398323

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide (CID 43956293) is 5-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide is CN(C)c1ccc(C(CNC(=O)c2ccc(Br)o2)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 5-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide?
The InChIKey is IGZYAQAHTIXAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O2/c1-27(2)20-9-7-18(8-10-20)21(15-26-24(29)22-11-12-23(25)30-22)28-14-13-17-5-3-4-6-19(17)16-28/h3-12,21H,13-16H2,1-2H3,(H,26,29).
What are the key properties of 5-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide?
5-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide has a molecular weight of 468.40 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 43956293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).