(3S)-3-[(5R)-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

C22H22N4O7 — CID 86659030

About (3S)-3-[(5R)-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

(3S)-3-[(5R)-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 (PubChem CID 86659030) has the molecular formula C22H22N4O7 and a molecular weight of 454.44 g/mol. Its IUPAC name is (3S)-3-[(5R)-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.

Molecular Properties

• Compound Name: (3S)-3-[(5R)-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
• PubChem CID: 86659030
• Molecular Formula: C22H22N4O7
• Molecular Weight: 454.44 g/mol
• Exact Mass: 454.15
• IUPAC Name: (3S)-3-[(5R)-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
• SMILES: COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(N=[N+]=[N-])c3c(c2OC)OCO3)CCN1C
• InChI: InChI=1S/C22H22N4O7/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/t16-,17+/m1/s1
• InChIKey: YTPMUGMKXIPOOF-SJORKVTESA-N
• XLogP: 3.82
• TPSA: 124.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.44
LogP ≤ 5	3.82
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-[(5R)-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?

The IUPAC name of (3S)-3-[(5R)-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 (CID 86659030) is (3S)-3-[(5R)-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.

What is the SMILES notation for (3S)-3-[(5R)-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?

The canonical SMILES for (3S)-3-[(5R)-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 is COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(N=[N+]=[N-])c3c(c2OC)OCO3)CCN1C.

What is the InChIKey of (3S)-3-[(5R)-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?

The InChIKey is YTPMUGMKXIPOOF-SJORKVTESA-N. The full InChI is InChI=1S/C22H22N4O7/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/t16-,17+/m1/s1.

What are the key properties of (3S)-3-[(5R)-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?

(3S)-3-[(5R)-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 has a molecular weight of 454.44 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(5R)-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 is sourced from PubChem (CID 86659030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).