N-[1-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5,5,8-trimethylnona-3,7-dien-2-ylidene]hydroxylamine

C24H34N2O4 — CID 163062958

About N-[1-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5,5,8-trimethylnona-3,7-dien-2-ylidene]hydroxylamine

N-[1-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5,5,8-trimethylnona-3,7-dien-2-ylidene]hydroxylamine (PubChem CID 163062958) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-[1-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5,5,8-trimethylnona-3,7-dien-2-ylidene]hydroxylamine.

Molecular Properties

• Compound Name: N-[1-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5,5,8-trimethylnona-3,7-dien-2-ylidene]hydroxylamine
• PubChem CID: 163062958
• Molecular Formula: C24H34N2O4
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.25
• IUPAC Name: N-[1-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5,5,8-trimethylnona-3,7-dien-2-ylidene]hydroxylamine
• SMILES: COc1c2c(cc3c1[C@H](CC(C=CC(C)(C)CC=C(C)C)=NO)N(C)CC3)OCO2
• InChI: InChI=1S/C24H34N2O4/c1-16(2)7-10-24(3,4)11-8-18(25-27)14-19-21-17(9-12-26(19)5)13-20-22(23(21)28-6)30-15-29-20/h7-8,11,13,19,27H,9-10,12,14-15H2,1-6H3/t19-/m0/s1
• InChIKey: CQQAESOLIQHLRS-IBGZPJMESA-N
• XLogP: 5.11
• TPSA: 63.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5,5,8-trimethylnona-3,7-dien-2-ylidene]hydroxylamine?

The IUPAC name of N-[1-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5,5,8-trimethylnona-3,7-dien-2-ylidene]hydroxylamine (CID 163062958) is N-[1-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5,5,8-trimethylnona-3,7-dien-2-ylidene]hydroxylamine.

What is the SMILES notation for N-[1-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5,5,8-trimethylnona-3,7-dien-2-ylidene]hydroxylamine?

The canonical SMILES for N-[1-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5,5,8-trimethylnona-3,7-dien-2-ylidene]hydroxylamine is COc1c2c(cc3c1[C@H](CC(C=CC(C)(C)CC=C(C)C)=NO)N(C)CC3)OCO2.

What is the InChIKey of N-[1-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5,5,8-trimethylnona-3,7-dien-2-ylidene]hydroxylamine?

The InChIKey is CQQAESOLIQHLRS-IBGZPJMESA-N. The full InChI is InChI=1S/C24H34N2O4/c1-16(2)7-10-24(3,4)11-8-18(25-27)14-19-21-17(9-12-26(19)5)13-20-22(23(21)28-6)30-15-29-20/h7-8,11,13,19,27H,9-10,12,14-15H2,1-6H3/t19-/m0/s1.

What are the key properties of N-[1-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5,5,8-trimethylnona-3,7-dien-2-ylidene]hydroxylamine?

N-[1-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5,5,8-trimethylnona-3,7-dien-2-ylidene]hydroxylamine has a molecular weight of 414.55 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5,5,8-trimethylnona-3,7-dien-2-ylidene]hydroxylamine is sourced from PubChem (CID 163062958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).