(5S)-3-[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione

C31H30N4O5 — CID 2101943

About (5S)-3-[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione

(5S)-3-[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione (PubChem CID 2101943) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is (5S)-3-[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-3-[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
• PubChem CID: 2101943
• Molecular Formula: C31H30N4O5
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.22
• IUPAC Name: (5S)-3-[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
• SMILES: COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CN1C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C1=O)CC2
• InChI: InChI=1S/C31H30N4O5/c1-39-26-15-20-12-13-34(29(19-8-4-3-5-9-19)23(20)16-27(26)40-2)28(36)18-35-30(37)25(33-31(35)38)14-21-17-32-24-11-7-6-10-22(21)24/h3-11,15-17,25,29,32H,12-14,18H2,1-2H3,(H,33,38)/t25-,29-/m0/s1
• InChIKey: DBFBPECEJXSNTJ-SVEHJYQDSA-N
• XLogP: 3.82
• TPSA: 103.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
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)-3-[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione?

The IUPAC name of (5S)-3-[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione (CID 2101943) is (5S)-3-[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-3-[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione?

The canonical SMILES for (5S)-3-[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione is COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CN1C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C1=O)CC2.

What is the InChIKey of (5S)-3-[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione?

The InChIKey is DBFBPECEJXSNTJ-SVEHJYQDSA-N. The full InChI is InChI=1S/C31H30N4O5/c1-39-26-15-20-12-13-34(29(19-8-4-3-5-9-19)23(20)16-27(26)40-2)28(36)18-35-30(37)25(33-31(35)38)14-21-17-32-24-11-7-6-10-22(21)24/h3-11,15-17,25,29,32H,12-14,18H2,1-2H3,(H,33,38)/t25-,29-/m0/s1.

What are the key properties of (5S)-3-[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione?

(5S)-3-[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione has a molecular weight of 538.60 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 2101943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).