(5S)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione

C24H30N3O4+ — CID 7911332

IUPAC(5S)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCOc1cc2c(cc1OC)C[NH+](CN1C(=O)N[C@@](C)(CCc3ccccc3)C1=O)CC2
InChIInChI=1S/C24H29N3O4/c1-24(11-9-17-7-5-4-6-8-17)22(28)27(23(29)25-24)16-26-12-10-18-13-20(30-2)21(31-3)14-19(18)15-26/h4-8,13-14H,9-12,15-16H2,1-3H3,(H,25,29)/p+1/t24-/m0/s1
InChIKeyHKLQUYYULXDUFB-DEOSSOPVSA-O
MW424.52 g/mol
LogP1.55
Rot. Bonds7

About (5S)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione

(5S)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione (PubChem CID 7911332) has the molecular formula C24H30N3O4+ and a molecular weight of 424.52 g/mol. Its IUPAC name is (5S)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
PubChem CID7911332
Molecular FormulaC24H30N3O4+
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name(5S)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCOc1cc2c(cc1OC)C[NH+](CN1C(=O)N[C@@](C)(CCc3ccccc3)C1=O)CC2
InChIInChI=1S/C24H29N3O4/c1-24(11-9-17-7-5-4-6-8-17)22(28)27(23(29)25-24)16-26-12-10-18-13-20(30-2)21(31-3)14-19(18)15-26/h4-8,13-14H,9-12,15-16H2,1-3H3,(H,25,29)/p+1/t24-/m0/s1
InChIKeyHKLQUYYULXDUFB-DEOSSOPVSA-O
XLogP1.55
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione with MolForge

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Related Compounds

(5S)-5-methyl-3-(morpholin-4-ium-4-ylmethyl)-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7479984
(5S)-5-methyl-5-(2-phenylethyl)-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
CID 7911306
(5R)-3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 25478161
1-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-4-methylpiperidine-2,6-dione
CID 9236447
benzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium
CID 9169331
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9206482
3-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 17441468
(5S)-3-[(4-fluorophenyl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7170894
N-(2-methoxydibenzofuran-3-yl)-2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 41144381
N-(2-methoxydibenzofuran-3-yl)-2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 41144382
(5R)-3-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 31882390
N,N-diethyl-2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 7170763

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione (CID 7911332) is (5S)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione is COc1cc2c(cc1OC)C[NH+](CN1C(=O)N[C@@](C)(CCc3ccccc3)C1=O)CC2.
What is the InChIKey of (5S)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione?
The InChIKey is HKLQUYYULXDUFB-DEOSSOPVSA-O. The full InChI is InChI=1S/C24H29N3O4/c1-24(11-9-17-7-5-4-6-8-17)22(28)27(23(29)25-24)16-26-12-10-18-13-20(30-2)21(31-3)14-19(18)15-26/h4-8,13-14H,9-12,15-16H2,1-3H3,(H,25,29)/p+1/t24-/m0/s1.
What are the key properties of (5S)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione?
(5S)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione has a molecular weight of 424.52 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 7911332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).