(5S)-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenylimidazolidine-2,4-dione

C23H25N3O5 — CID 110206010

IUPAC(5S)-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenylimidazolidine-2,4-dione
SMILESCOc1cc2c(cc1OC)CN(C(=O)CC[C@@H]1NC(=O)N(c3ccccc3)C1=O)CC2
InChIInChI=1S/C23H25N3O5/c1-30-19-12-15-10-11-25(14-16(15)13-20(19)31-2)21(27)9-8-18-22(28)26(23(29)24-18)17-6-4-3-5-7-17/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,24,29)/t18-/m0/s1
InChIKeyFYHINOPSRJGYQM-SFHVURJKSA-N
MW423.47 g/mol
LogP2.49
Rot. Bonds6

About (5S)-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenylimidazolidine-2,4-dione

(5S)-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenylimidazolidine-2,4-dione (PubChem CID 110206010) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is (5S)-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenylimidazolidine-2,4-dione
PubChem CID110206010
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name(5S)-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenylimidazolidine-2,4-dione
SMILESCOc1cc2c(cc1OC)CN(C(=O)CC[C@@H]1NC(=O)N(c3ccccc3)C1=O)CC2
InChIInChI=1S/C23H25N3O5/c1-30-19-12-15-10-11-25(14-16(15)13-20(19)31-2)21(27)9-8-18-22(28)26(23(29)24-18)17-6-4-3-5-7-17/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,24,29)/t18-/m0/s1
InChIKeyFYHINOPSRJGYQM-SFHVURJKSA-N
XLogP2.49
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-phenylethyl)imidazolidine-2,4-dione
CID 75356598
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propan-1-one
CID 118720491
methyl 3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanoate
CID 164674956
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylpropan-1-one
CID 57445005
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide
CID 108951390
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 38209655
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 75492465
(5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]imidazolidine-2,4-dione
CID 91638554
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18776691

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenylimidazolidine-2,4-dione (CID 110206010) is (5S)-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenylimidazolidine-2,4-dione is COc1cc2c(cc1OC)CN(C(=O)CC[C@@H]1NC(=O)N(c3ccccc3)C1=O)CC2.
What is the InChIKey of (5S)-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenylimidazolidine-2,4-dione?
The InChIKey is FYHINOPSRJGYQM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-30-19-12-15-10-11-25(14-16(15)13-20(19)31-2)21(27)9-8-18-22(28)26(23(29)24-18)17-6-4-3-5-7-17/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,24,29)/t18-/m0/s1.
What are the key properties of (5S)-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenylimidazolidine-2,4-dione?
(5S)-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenylimidazolidine-2,4-dione has a molecular weight of 423.47 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 110206010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).