(5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]imidazolidine-2,4-dione

C24H27N3O5 — CID 91638554

About (5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]imidazolidine-2,4-dione

(5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]imidazolidine-2,4-dione (PubChem CID 91638554) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is (5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]imidazolidine-2,4-dione
• PubChem CID: 91638554
• Molecular Formula: C24H27N3O5
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.20
• IUPAC Name: (5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]imidazolidine-2,4-dione
• SMILES: COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC
• InChI: InChI=1S/C24H27N3O5/c1-31-20-8-7-16(13-21(20)32-2)9-12-27-23(29)19(25-24(27)30)14-22(28)26-11-10-17-5-3-4-6-18(17)15-26/h3-8,13,19H,9-12,14-15H2,1-2H3,(H,25,30)/t19-/m0/s1
• InChIKey: BBQLVHCQQCRUAP-IBGZPJMESA-N
• XLogP: 2.14
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]imidazolidine-2,4-dione (CID 91638554) is (5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]imidazolidine-2,4-dione is COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC.

What is the InChIKey of (5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]imidazolidine-2,4-dione?

The InChIKey is BBQLVHCQQCRUAP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N3O5/c1-31-20-8-7-16(13-21(20)32-2)9-12-27-23(29)19(25-24(27)30)14-22(28)26-11-10-17-5-3-4-6-18(17)15-26/h3-8,13,19H,9-12,14-15H2,1-2H3,(H,25,30)/t19-/m0/s1.

What are the key properties of (5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]imidazolidine-2,4-dione?

(5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]imidazolidine-2,4-dione has a molecular weight of 437.50 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 91638554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).