ethane;11-ethoxy-2-methoxy-3-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

C29H35NO3S — CID 145042692

About ethane;11-ethoxy-2-methoxy-3-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

ethane;11-ethoxy-2-methoxy-3-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (PubChem CID 145042692) has the molecular formula C29H35NO3S and a molecular weight of 477.67 g/mol. Its IUPAC name is ethane;11-ethoxy-2-methoxy-3-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.

Molecular Properties

• Compound Name: ethane;11-ethoxy-2-methoxy-3-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
• PubChem CID: 145042692
• Molecular Formula: C29H35NO3S
• Molecular Weight: 477.67 g/mol
• Exact Mass: 477.23
• IUPAC Name: ethane;11-ethoxy-2-methoxy-3-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
• SMILES: CC.CCOc1ccc2c(c1)CC1c3cc(OC)c(OSc4ccc(C)cc4)cc3CCN1C2
• InChI: InChI=1S/C27H29NO3S.C2H6/c1-4-30-22-8-7-20-17-28-12-11-19-15-27(31-32-23-9-5-18(2)6-10-23)26(29-3)16-24(19)25(28)14-21(20)13-22;1-2/h5-10,13,15-16,25H,4,11-12,14,17H2,1-3H3;1-2H3
• InChIKey: QKZRCWRRUXQGFU-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 30.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.67
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;11-ethoxy-2-methoxy-3-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?

The IUPAC name of ethane;11-ethoxy-2-methoxy-3-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (CID 145042692) is ethane;11-ethoxy-2-methoxy-3-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.

What is the SMILES notation for ethane;11-ethoxy-2-methoxy-3-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?

The canonical SMILES for ethane;11-ethoxy-2-methoxy-3-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is CC.CCOc1ccc2c(c1)CC1c3cc(OC)c(OSc4ccc(C)cc4)cc3CCN1C2.

What is the InChIKey of ethane;11-ethoxy-2-methoxy-3-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?

The InChIKey is QKZRCWRRUXQGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3S.C2H6/c1-4-30-22-8-7-20-17-28-12-11-19-15-27(31-32-23-9-5-18(2)6-10-23)26(29-3)16-24(19)25(28)14-21(20)13-22;1-2/h5-10,13,15-16,25H,4,11-12,14,17H2,1-3H3;1-2H3.

What are the key properties of ethane;11-ethoxy-2-methoxy-3-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?

ethane;11-ethoxy-2-methoxy-3-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline has a molecular weight of 477.67 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;11-ethoxy-2-methoxy-3-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is sourced from PubChem (CID 145042692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).