N-[4-hydroxy-3-(4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]propanamide

C25H24N2O3 — CID 86892668

IUPACN-[4-hydroxy-3-(4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(O)c(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)c1
InChIInChI=1S/C25H24N2O3/c1-2-24(29)26-19-12-13-23(28)21(14-19)25(30)27-15-18-10-6-7-11-20(18)22(16-27)17-8-4-3-5-9-17/h3-14,22,28H,2,15-16H2,1H3,(H,26,29)
InChIKeyKIEROBDLBBBEIX-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.53
Rot. Bonds4

About N-[4-hydroxy-3-(4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]propanamide

N-[4-hydroxy-3-(4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]propanamide (PubChem CID 86892668) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[4-hydroxy-3-(4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]propanamide
PubChem CID86892668
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC NameN-[4-hydroxy-3-(4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(O)c(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)c1
InChIInChI=1S/C25H24N2O3/c1-2-24(29)26-19-12-13-23(28)21(14-19)25(30)27-15-18-10-6-7-11-20(18)22(16-27)17-8-4-3-5-9-17/h3-14,22,28H,2,15-16H2,1H3,(H,26,29)
InChIKeyKIEROBDLBBBEIX-UHFFFAOYSA-N
XLogP4.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-hydroxy-3-[(2R,3R)-3-methyl-2-phenylazetidine-1-carbonyl]phenyl]propanamide
CID 97242926
N-[[1-[2-hydroxy-5-(propanoylamino)benzoyl]piperidin-3-yl]methyl]benzamide
CID 166184363
2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96582197
2-chloro-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71758717
N-[4-hydroxy-3-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl]acetamide
CID 97028515
3,3-dimethyl-N-[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]butanamide
CID 94482519
[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 37100545
2-phenoxy-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 37111198
N-(4-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 3976006
(2-methylmorpholin-4-yl)-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 154706011
N-[(3-methylimidazol-4-yl)methyl]-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 126808465
2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86874149

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]propanamide?
The IUPAC name of N-[4-hydroxy-3-(4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]propanamide (CID 86892668) is N-[4-hydroxy-3-(4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]propanamide.
What is the SMILES notation for N-[4-hydroxy-3-(4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]propanamide?
The canonical SMILES for N-[4-hydroxy-3-(4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]propanamide is CCC(=O)Nc1ccc(O)c(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)c1.
What is the InChIKey of N-[4-hydroxy-3-(4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]propanamide?
The InChIKey is KIEROBDLBBBEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-2-24(29)26-19-12-13-23(28)21(14-19)25(30)27-15-18-10-6-7-11-20(18)22(16-27)17-8-4-3-5-9-17/h3-14,22,28H,2,15-16H2,1H3,(H,26,29).
What are the key properties of N-[4-hydroxy-3-(4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]propanamide?
N-[4-hydroxy-3-(4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]propanamide has a molecular weight of 400.48 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]propanamide is sourced from PubChem (CID 86892668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).