4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline);6-methoxy-4-(4-methylpiperazin-1-yl)-2H-isoquinolin-1-one;1-methylpiperazine;phosphoryl trichloride

C60H75BrCl5N12O7P — CID 158235730

About 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline);6-methoxy-4-(4-methylpiperazin-1-yl)-2H-isoquinolin-1-one;1-methylpiperazine;phosphoryl trichloride

4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline);6-methoxy-4-(4-methylpiperazin-1-yl)-2H-isoquinolin-1-one;1-methylpiperazine;phosphoryl trichloride (PubChem CID 158235730) has the molecular formula C60H75BrCl5N12O7P and a molecular weight of 1364.48 g/mol. Its IUPAC name is 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline);6-methoxy-4-(4-methylpiperazin-1-yl)-2H-isoquinolin-1-one;1-methylpiperazine;phosphoryl trichloride.

Molecular Properties

• Compound Name: 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline);6-methoxy-4-(4-methylpiperazin-1-yl)-2H-isoquinolin-1-one;1-methylpiperazine;phosphoryl trichloride
• PubChem CID: 158235730
• Molecular Formula: C60H75BrCl5N12O7P
• Molecular Weight: 1364.48 g/mol
• Exact Mass: 1360.32
• IUPAC Name: 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline);6-methoxy-4-(4-methylpiperazin-1-yl)-2H-isoquinolin-1-one;1-methylpiperazine;phosphoryl trichloride
• SMILES: CN1CCNCC1.COc1ccc2c(=O)[nH]cc(Br)c2c1.COc1ccc2c(=O)[nH]cc(N3CCN(C)CC3)c2c1.COc1ccc2c(Cl)ncc(N3CCN(C)CC3)c2c1.COc1ccc2c(Cl)ncc(N3CCN(C)CC3)c2c1.O=P(Cl)(Cl)Cl
• InChI: InChI=1S/2C15H18ClN3O.C15H19N3O2.C10H8BrNO2.C5H12N2.Cl3OP/c2*1-18-5-7-19(8-6-18)14-10-17-15(16)12-4-3-11(20-2)9-13(12)14;1-17-5-7-18(8-6-17)14-10-16-15(19)12-4-3-11(20-2)9-13(12)14;1-14-6-2-3-7-8(4-6)9(11)5-12-10(7)13;1-7-4-2-6-3-5-7;1-5(2,3)4/h2*3-4,9-10H,5-8H2,1-2H3;3-4,9-10H,5-8H2,1-2H3,(H,16,19);2-5H,1H3,(H,12,13);6H,2-5H2,1H3
• InChIKey: GEYAGWDZLZNEFD-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 180.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1364.48
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline);6-methoxy-4-(4-methylpiperazin-1-yl)-2H-isoquinolin-1-one;1-methylpiperazine;phosphoryl trichloride?

The IUPAC name of 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline);6-methoxy-4-(4-methylpiperazin-1-yl)-2H-isoquinolin-1-one;1-methylpiperazine;phosphoryl trichloride (CID 158235730) is 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline);6-methoxy-4-(4-methylpiperazin-1-yl)-2H-isoquinolin-1-one;1-methylpiperazine;phosphoryl trichloride.

What is the SMILES notation for 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline);6-methoxy-4-(4-methylpiperazin-1-yl)-2H-isoquinolin-1-one;1-methylpiperazine;phosphoryl trichloride?

The canonical SMILES for 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline);6-methoxy-4-(4-methylpiperazin-1-yl)-2H-isoquinolin-1-one;1-methylpiperazine;phosphoryl trichloride is CN1CCNCC1.COc1ccc2c(=O)[nH]cc(Br)c2c1.COc1ccc2c(=O)[nH]cc(N3CCN(C)CC3)c2c1.COc1ccc2c(Cl)ncc(N3CCN(C)CC3)c2c1.COc1ccc2c(Cl)ncc(N3CCN(C)CC3)c2c1.O=P(Cl)(Cl)Cl.

What is the InChIKey of 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline);6-methoxy-4-(4-methylpiperazin-1-yl)-2H-isoquinolin-1-one;1-methylpiperazine;phosphoryl trichloride?

The InChIKey is GEYAGWDZLZNEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H18ClN3O.C15H19N3O2.C10H8BrNO2.C5H12N2.Cl3OP/c2*1-18-5-7-19(8-6-18)14-10-17-15(16)12-4-3-11(20-2)9-13(12)14;1-17-5-7-18(8-6-17)14-10-16-15(19)12-4-3-11(20-2)9-13(12)14;1-14-6-2-3-7-8(4-6)9(11)5-12-10(7)13;1-7-4-2-6-3-5-7;1-5(2,3)4/h2*3-4,9-10H,5-8H2,1-2H3;3-4,9-10H,5-8H2,1-2H3,(H,16,19);2-5H,1H3,(H,12,13);6H,2-5H2,1H3;.

What are the key properties of 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline);6-methoxy-4-(4-methylpiperazin-1-yl)-2H-isoquinolin-1-one;1-methylpiperazine;phosphoryl trichloride?

4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline);6-methoxy-4-(4-methylpiperazin-1-yl)-2H-isoquinolin-1-one;1-methylpiperazine;phosphoryl trichloride has a molecular weight of 1364.48 g/mol, XLogP of 11.22, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline);6-methoxy-4-(4-methylpiperazin-1-yl)-2H-isoquinolin-1-one;1-methylpiperazine;phosphoryl trichloride is sourced from PubChem (CID 158235730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).