1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-one

C26H35NO4 — CID 163071719

About 1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-one

1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-one (PubChem CID 163071719) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-one.

Molecular Properties

• Compound Name: 1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-one
• PubChem CID: 163071719
• Molecular Formula: C26H35NO4
• Molecular Weight: 425.57 g/mol
• Exact Mass: 425.26
• IUPAC Name: 1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-one
• SMILES: C=C(CC=C(C)CCC=C(C)C)C(=O)C[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C
• InChI: InChI=1S/C26H35NO4/c1-17(2)8-7-9-18(3)10-11-19(4)22(28)15-21-24-20(12-13-27(21)5)14-23-25(26(24)29-6)31-16-30-23/h8,10,14,21H,4,7,9,11-13,15-16H2,1-3,5-6H3/t21-/m1/s1
• InChIKey: XHSRFCRGSWRBSP-OAQYLSRUSA-N
• XLogP: 5.55
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.57
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-one?

The IUPAC name of 1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-one (CID 163071719) is 1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-one.

What is the SMILES notation for 1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-one?

The canonical SMILES for 1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-one is C=C(CC=C(C)CCC=C(C)C)C(=O)C[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C.

What is the InChIKey of 1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-one?

The InChIKey is XHSRFCRGSWRBSP-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H35NO4/c1-17(2)8-7-9-18(3)10-11-19(4)22(28)15-21-24-20(12-13-27(21)5)14-23-25(26(24)29-6)31-16-30-23/h8,10,14,21H,4,7,9,11-13,15-16H2,1-3,5-6H3/t21-/m1/s1.

What are the key properties of 1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-one?

1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-one has a molecular weight of 425.57 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-one is sourced from PubChem (CID 163071719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).