1-[4-tert-butyl-3-(dihydroxyamino)-5-(dioxidoamino)-2,6-dimethylphenyl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone

C26H33N3O8-2 — CID 163159444

About 1-[4-tert-butyl-3-(dihydroxyamino)-5-(dioxidoamino)-2,6-dimethylphenyl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone

1-[4-tert-butyl-3-(dihydroxyamino)-5-(dioxidoamino)-2,6-dimethylphenyl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone (PubChem CID 163159444) has the molecular formula C26H33N3O8-2 and a molecular weight of 515.56 g/mol. Its IUPAC name is 1-[4-tert-butyl-3-(dihydroxyamino)-5-(dioxidoamino)-2,6-dimethylphenyl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-tert-butyl-3-(dihydroxyamino)-5-(dioxidoamino)-2,6-dimethylphenyl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone
• PubChem CID: 163159444
• Molecular Formula: C26H33N3O8-2
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.23
• IUPAC Name: 1-[4-tert-butyl-3-(dihydroxyamino)-5-(dioxidoamino)-2,6-dimethylphenyl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone
• SMILES: COc1c2c(cc3c1[C@H](CC(=O)c1c(C)c(N([O-])[O-])c(C(C)(C)C)c(N(O)O)c1C)N(C)CC3)OCO2
• InChI: InChI=1S/C26H33N3O8/c1-13-19(14(2)23(29(33)34)21(26(3,4)5)22(13)28(31)32)17(30)11-16-20-15(8-9-27(16)6)10-18-24(25(20)35-7)37-12-36-18/h10,16,31-32H,8-9,11-12H2,1-7H3/q-2/t16-/m0/s1
• InChIKey: HWJDFCLPWRPBJW-INIZCTEOSA-N
• XLogP: 4.53
• TPSA: 141.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-3-(dihydroxyamino)-5-(dioxidoamino)-2,6-dimethylphenyl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone?

The IUPAC name of 1-[4-tert-butyl-3-(dihydroxyamino)-5-(dioxidoamino)-2,6-dimethylphenyl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone (CID 163159444) is 1-[4-tert-butyl-3-(dihydroxyamino)-5-(dioxidoamino)-2,6-dimethylphenyl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone.

What is the SMILES notation for 1-[4-tert-butyl-3-(dihydroxyamino)-5-(dioxidoamino)-2,6-dimethylphenyl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone?

The canonical SMILES for 1-[4-tert-butyl-3-(dihydroxyamino)-5-(dioxidoamino)-2,6-dimethylphenyl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone is COc1c2c(cc3c1[C@H](CC(=O)c1c(C)c(N([O-])[O-])c(C(C)(C)C)c(N(O)O)c1C)N(C)CC3)OCO2.

What is the InChIKey of 1-[4-tert-butyl-3-(dihydroxyamino)-5-(dioxidoamino)-2,6-dimethylphenyl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone?

The InChIKey is HWJDFCLPWRPBJW-INIZCTEOSA-N. The full InChI is InChI=1S/C26H33N3O8/c1-13-19(14(2)23(29(33)34)21(26(3,4)5)22(13)28(31)32)17(30)11-16-20-15(8-9-27(16)6)10-18-24(25(20)35-7)37-12-36-18/h10,16,31-32H,8-9,11-12H2,1-7H3/q-2/t16-/m0/s1.

What are the key properties of 1-[4-tert-butyl-3-(dihydroxyamino)-5-(dioxidoamino)-2,6-dimethylphenyl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone?

1-[4-tert-butyl-3-(dihydroxyamino)-5-(dioxidoamino)-2,6-dimethylphenyl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone has a molecular weight of 515.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-tert-butyl-3-(dihydroxyamino)-5-(dioxidoamino)-2,6-dimethylphenyl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone is sourced from PubChem (CID 163159444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).