ethane;4-[(3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl)oxysulfanyl]morpholine;prop-1-yne

C29H42N2O3S — CID 145042558

About ethane;4-[(3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl)oxysulfanyl]morpholine;prop-1-yne

ethane;4-[(3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl)oxysulfanyl]morpholine;prop-1-yne (PubChem CID 145042558) has the molecular formula C29H42N2O3S and a molecular weight of 498.73 g/mol. Its IUPAC name is ethane;4-[(3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl)oxysulfanyl]morpholine;prop-1-yne.

Molecular Properties

• Compound Name: ethane;4-[(3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl)oxysulfanyl]morpholine;prop-1-yne
• PubChem CID: 145042558
• Molecular Formula: C29H42N2O3S
• Molecular Weight: 498.73 g/mol
• Exact Mass: 498.29
• IUPAC Name: ethane;4-[(3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl)oxysulfanyl]morpholine;prop-1-yne
• SMILES: C#CC.CC.CC.COc1ccc2c(c1)CCN1Cc3cc(OSN4CCOCC4)ccc3CC21
• InChI: InChI=1S/C22H26N2O3S.C3H4.2C2H6/c1-25-19-4-5-21-17(12-19)6-7-23-15-18-13-20(3-2-16(18)14-22(21)23)27-28-24-8-10-26-11-9-24;1-3-2;2*1-2/h2-5,12-13,22H,6-11,14-15H2,1H3;1H,2H3;2*1-2H3
• InChIKey: QGLVZFQIUKKKSZ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 34.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.73
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl)oxysulfanyl]morpholine;prop-1-yne?

The IUPAC name of ethane;4-[(3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl)oxysulfanyl]morpholine;prop-1-yne (CID 145042558) is ethane;4-[(3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl)oxysulfanyl]morpholine;prop-1-yne.

What is the SMILES notation for ethane;4-[(3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl)oxysulfanyl]morpholine;prop-1-yne?

The canonical SMILES for ethane;4-[(3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl)oxysulfanyl]morpholine;prop-1-yne is C#CC.CC.CC.COc1ccc2c(c1)CCN1Cc3cc(OSN4CCOCC4)ccc3CC21.

What is the InChIKey of ethane;4-[(3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl)oxysulfanyl]morpholine;prop-1-yne?

The InChIKey is QGLVZFQIUKKKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S.C3H4.2C2H6/c1-25-19-4-5-21-17(12-19)6-7-23-15-18-13-20(3-2-16(18)14-22(21)23)27-28-24-8-10-26-11-9-24;1-3-2;2*1-2/h2-5,12-13,22H,6-11,14-15H2,1H3;1H,2H3;2*1-2H3.

What are the key properties of ethane;4-[(3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl)oxysulfanyl]morpholine;prop-1-yne?

ethane;4-[(3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl)oxysulfanyl]morpholine;prop-1-yne has a molecular weight of 498.73 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[(3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl)oxysulfanyl]morpholine;prop-1-yne is sourced from PubChem (CID 145042558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).