(3S)-3-[(5R)-9-(bromomethyl)-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

C23H24BrNO7 — CID 143579214

About (3S)-3-[(5R)-9-(bromomethyl)-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-(bromomethyl)-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 143579214) has the molecular formula C23H24BrNO7 and a molecular weight of 506.35 g/mol. Its IUPAC name is (3S)-3-[(5R)-9-(bromomethyl)-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-(bromomethyl)-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: 143579214
• Molecular Formula: C23H24BrNO7
• Molecular Weight: 506.35 g/mol
• Exact Mass: 505.07
• IUPAC Name: (3S)-3-[(5R)-9-(bromomethyl)-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(CBr)c3c(c2OC)OCO3)CCN1C
• InChI: InChI=1S/C23H24BrNO7/c1-25-8-7-11-13(9-24)19-22(31-10-30-19)21(29-4)15(11)17(25)18-12-5-6-14(27-2)20(28-3)16(12)23(26)32-18/h5-6,17-18H,7-10H2,1-4H3/t17-,18+/m1/s1
• InChIKey: PXNXCCOHWPODTP-MSOLQXFVSA-N
• XLogP: 3.78
• TPSA: 75.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.35
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5R)-9-(bromomethyl)-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-(bromomethyl)-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 143579214) is (3S)-3-[(5R)-9-(bromomethyl)-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-(bromomethyl)-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-(bromomethyl)-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(CBr)c3c(c2OC)OCO3)CCN1C.

What is the InChIKey of (3S)-3-[(5R)-9-(bromomethyl)-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 PXNXCCOHWPODTP-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H24BrNO7/c1-25-8-7-11-13(9-24)19-22(31-10-30-19)21(29-4)15(11)17(25)18-12-5-6-14(27-2)20(28-3)16(12)23(26)32-18/h5-6,17-18H,7-10H2,1-4H3/t17-,18+/m1/s1.

What are the key properties of (3S)-3-[(5R)-9-(bromomethyl)-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-(bromomethyl)-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 506.35 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(5R)-9-(bromomethyl)-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 143579214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).