(3S)-3-(9-azido-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;hydrochloride

C22H23ClN4O7 — CID 44594028

About (3S)-3-(9-azido-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;hydrochloride

(3S)-3-(9-azido-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;hydrochloride (PubChem CID 44594028) has the molecular formula C22H23ClN4O7 and a molecular weight of 490.90 g/mol. Its IUPAC name is (3S)-3-(9-azido-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;hydrochloride.

Molecular Properties

• Compound Name: (3S)-3-(9-azido-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;hydrochloride
• PubChem CID: 44594028
• Molecular Formula: C22H23ClN4O7
• Molecular Weight: 490.90 g/mol
• Exact Mass: 490.13
• IUPAC Name: (3S)-3-(9-azido-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;hydrochloride
• SMILES: COc1ccc2c(c1OC)C(=O)O[C@@H]2C1c2c(c(N=[N+]=[N-])c3c(c2OC)OCO3)CCN1C.Cl
• InChI: InChI=1S/C22H22N4O7.ClH/c1-26-8-7-10-13(19(30-4)21-20(31-9-32-21)15(10)24-25-23)16(26)17-11-5-6-12(28-2)18(29-3)14(11)22(27)33-17;/h5-6,16-17H,7-9H2,1-4H3;1H/t16?,17-;/m0./s1
• InChIKey: LDNXSNBKLMVFNP-KRNWZFANSA-N
• XLogP: 4.25
• TPSA: 124.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.90
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(9-azido-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;hydrochloride?

The IUPAC name of (3S)-3-(9-azido-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;hydrochloride (CID 44594028) is (3S)-3-(9-azido-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;hydrochloride.

What is the SMILES notation for (3S)-3-(9-azido-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;hydrochloride?

The canonical SMILES for (3S)-3-(9-azido-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;hydrochloride is COc1ccc2c(c1OC)C(=O)O[C@@H]2C1c2c(c(N=[N+]=[N-])c3c(c2OC)OCO3)CCN1C.Cl.

What is the InChIKey of (3S)-3-(9-azido-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;hydrochloride?

The InChIKey is LDNXSNBKLMVFNP-KRNWZFANSA-N. The full InChI is InChI=1S/C22H22N4O7.ClH/c1-26-8-7-10-13(19(30-4)21-20(31-9-32-21)15(10)24-25-23)16(26)17-11-5-6-12(28-2)18(29-3)14(11)22(27)33-17;/h5-6,16-17H,7-9H2,1-4H3;1H/t16?,17-;/m0./s1.

What are the key properties of (3S)-3-(9-azido-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;hydrochloride?

(3S)-3-(9-azido-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;hydrochloride has a molecular weight of 490.90 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(9-azido-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;hydrochloride is sourced from PubChem (CID 44594028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).