2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid;3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]imidazolidine-2,4-dione

C38H36Cl4N6O5 — CID 162145789

About 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid;3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]imidazolidine-2,4-dione

2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid;3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]imidazolidine-2,4-dione (PubChem CID 162145789) has the molecular formula C38H36Cl4N6O5 and a molecular weight of 798.55 g/mol. Its IUPAC name is 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid;3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid;3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]imidazolidine-2,4-dione
• PubChem CID: 162145789
• Molecular Formula: C38H36Cl4N6O5
• Molecular Weight: 798.55 g/mol
• Exact Mass: 796.15
• IUPAC Name: 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid;3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]imidazolidine-2,4-dione
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(N3C(=O)CNC3=O)cc2)C1.CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)NCC(=O)O)cc2)C1
• InChI: InChI=1S/C19H19Cl2N3O3.C19H17Cl2N3O2/c1-24-9-15(14-6-12(20)7-17(21)16(14)10-24)11-2-4-13(5-3-11)23-19(27)22-8-18(25)26;1-23-9-15(14-6-12(20)7-17(21)16(14)10-23)11-2-4-13(5-3-11)24-18(25)8-22-19(24)26/h2-7,15H,8-10H2,1H3,(H,25,26)(H2,22,23,27);2-7,15H,8-10H2,1H3,(H,22,26)
• InChIKey: ZKNOABZRBCAYQK-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 134.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.55
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid;3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]imidazolidine-2,4-dione?

The IUPAC name of 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid;3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]imidazolidine-2,4-dione (CID 162145789) is 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid;3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]imidazolidine-2,4-dione.

What is the SMILES notation for 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid;3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]imidazolidine-2,4-dione?

The canonical SMILES for 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid;3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]imidazolidine-2,4-dione is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(N3C(=O)CNC3=O)cc2)C1.CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)NCC(=O)O)cc2)C1.

What is the InChIKey of 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid;3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]imidazolidine-2,4-dione?

The InChIKey is ZKNOABZRBCAYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3.C19H17Cl2N3O2/c1-24-9-15(14-6-12(20)7-17(21)16(14)10-24)11-2-4-13(5-3-11)23-19(27)22-8-18(25)26;1-23-9-15(14-6-12(20)7-17(21)16(14)10-23)11-2-4-13(5-3-11)24-18(25)8-22-19(24)26/h2-7,15H,8-10H2,1H3,(H,25,26)(H2,22,23,27);2-7,15H,8-10H2,1H3,(H,22,26).

What are the key properties of 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid;3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]imidazolidine-2,4-dione?

2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid;3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]imidazolidine-2,4-dione has a molecular weight of 798.55 g/mol, XLogP of 7.40, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid;3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 162145789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).