[(1S)-1-(4-bromophenyl)-3-oxo-3-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea

C25H24BrN3O2 — CID 37095776

IUPAC[(1S)-1-(4-bromophenyl)-3-oxo-3-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea
SMILESNC(=O)N[C@@H](CC(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1)c1ccc(Br)cc1
InChIInChI=1S/C25H24BrN3O2/c26-20-12-10-18(11-13-20)23(28-25(27)31)14-24(30)29-15-19-8-4-5-9-21(19)22(16-29)17-6-2-1-3-7-17/h1-13,22-23H,14-16H2,(H3,27,28,31)/t22-,23+/m1/s1
InChIKeyKVADYHZDUSSCKH-PKTZIBPZSA-N
MW478.39 g/mol
LogP4.72
Rot. Bonds5

About [(1S)-1-(4-bromophenyl)-3-oxo-3-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea

[(1S)-1-(4-bromophenyl)-3-oxo-3-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea (PubChem CID 37095776) has the molecular formula C25H24BrN3O2 and a molecular weight of 478.39 g/mol. Its IUPAC name is [(1S)-1-(4-bromophenyl)-3-oxo-3-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea.

Molecular Properties

Compound Name[(1S)-1-(4-bromophenyl)-3-oxo-3-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea
PubChem CID37095776
Molecular FormulaC25H24BrN3O2
Molecular Weight478.39 g/mol
Exact Mass477.11
IUPAC Name[(1S)-1-(4-bromophenyl)-3-oxo-3-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea
SMILESNC(=O)N[C@@H](CC(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1)c1ccc(Br)cc1
InChIInChI=1S/C25H24BrN3O2/c26-20-12-10-18(11-13-20)23(28-25(27)31)14-24(30)29-15-19-8-4-5-9-21(19)22(16-29)17-6-2-1-3-7-17/h1-13,22-23H,14-16H2,(H3,27,28,31)/t22-,23+/m1/s1
InChIKeyKVADYHZDUSSCKH-PKTZIBPZSA-N
XLogP4.72
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(1S)-1-(4-bromophenyl)-3-oxo-3-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea with MolForge

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Related Compounds

1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 155141140
2-chloro-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71758717
[(1R)-1-(4-bromophenyl)-3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-oxopropyl]urea
CID 31819468
[(1S)-1-(4-bromophenyl)-3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-3-oxopropyl]urea
CID 31819470
2-phenoxy-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 37111198
3,3-dimethyl-N-[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]butanamide
CID 94482519
2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86946339
3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 56829348
[(1R)-1-(3-bromophenyl)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]urea
CID 30455126
2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86874149
3-methyl-4-nitro-N-[2-oxo-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 112813031
N-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide
CID 124611964

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-bromophenyl)-3-oxo-3-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea?
The IUPAC name of [(1S)-1-(4-bromophenyl)-3-oxo-3-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea (CID 37095776) is [(1S)-1-(4-bromophenyl)-3-oxo-3-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea.
What is the SMILES notation for [(1S)-1-(4-bromophenyl)-3-oxo-3-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea?
The canonical SMILES for [(1S)-1-(4-bromophenyl)-3-oxo-3-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea is NC(=O)N[C@@H](CC(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1)c1ccc(Br)cc1.
What is the InChIKey of [(1S)-1-(4-bromophenyl)-3-oxo-3-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea?
The InChIKey is KVADYHZDUSSCKH-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H24BrN3O2/c26-20-12-10-18(11-13-20)23(28-25(27)31)14-24(30)29-15-19-8-4-5-9-21(19)22(16-29)17-6-2-1-3-7-17/h1-13,22-23H,14-16H2,(H3,27,28,31)/t22-,23+/m1/s1.
What are the key properties of [(1S)-1-(4-bromophenyl)-3-oxo-3-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea?
[(1S)-1-(4-bromophenyl)-3-oxo-3-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea has a molecular weight of 478.39 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-bromophenyl)-3-oxo-3-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea is sourced from PubChem (CID 37095776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).