3-[4-[[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-8-yl)oxy]-6-methoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl]methyl]cyclohexyl]oxy-4-methoxycyclohexane-1-carbaldehyde

C37H65N2O7+ — CID 163156337

About 3-[4-[[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-8-yl)oxy]-6-methoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl]methyl]cyclohexyl]oxy-4-methoxycyclohexane-1-carbaldehyde

3-[4-[[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-8-yl)oxy]-6-methoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl]methyl]cyclohexyl]oxy-4-methoxycyclohexane-1-carbaldehyde (PubChem CID 163156337) has the molecular formula C37H65N2O7+ and a molecular weight of 649.93 g/mol. Its IUPAC name is 3-[4-[[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-8-yl)oxy]-6-methoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl]methyl]cyclohexyl]oxy-4-methoxycyclohexane-1-carbaldehyde.

Molecular Properties

• Compound Name: 3-[4-[[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-8-yl)oxy]-6-methoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl]methyl]cyclohexyl]oxy-4-methoxycyclohexane-1-carbaldehyde
• PubChem CID: 163156337
• Molecular Formula: C37H65N2O7+
• Molecular Weight: 649.93 g/mol
• Exact Mass: 649.48
• IUPAC Name: 3-[4-[[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-8-yl)oxy]-6-methoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl]methyl]cyclohexyl]oxy-4-methoxycyclohexane-1-carbaldehyde
• SMILES: COC1CCC(C=O)CC1OC1CCC(C[C@H]2C3CC(OC4C(O)C(OC)CC5CC[NH+](C)CC54)C(OC)CC3CCN2C)CC1
• InChI: InChI=1S/C37H64N2O7/c1-38-14-12-26-19-35(44-5)36(41)37(29(26)21-38)46-34-20-28-25(18-32(34)43-4)13-15-39(2)30(28)16-23-6-9-27(10-7-23)45-33-17-24(22-40)8-11-31(33)42-3/h22-37,41H,6-21H2,1-5H3/p+1/t23?,24?,25?,26?,27?,28?,29?,30-,31?,32?,33?,34?,35?,36?,37?/m0/s1
• InChIKey: VVETYZHQXRZBAW-RBYJZRDNSA-O
• XLogP: 2.76
• TPSA: 91.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.93
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-8-yl)oxy]-6-methoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl]methyl]cyclohexyl]oxy-4-methoxycyclohexane-1-carbaldehyde?

The IUPAC name of 3-[4-[[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-8-yl)oxy]-6-methoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl]methyl]cyclohexyl]oxy-4-methoxycyclohexane-1-carbaldehyde (CID 163156337) is 3-[4-[[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-8-yl)oxy]-6-methoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl]methyl]cyclohexyl]oxy-4-methoxycyclohexane-1-carbaldehyde.

What is the SMILES notation for 3-[4-[[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-8-yl)oxy]-6-methoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl]methyl]cyclohexyl]oxy-4-methoxycyclohexane-1-carbaldehyde?

The canonical SMILES for 3-[4-[[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-8-yl)oxy]-6-methoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl]methyl]cyclohexyl]oxy-4-methoxycyclohexane-1-carbaldehyde is COC1CCC(C=O)CC1OC1CCC(C[C@H]2C3CC(OC4C(O)C(OC)CC5CC[NH+](C)CC54)C(OC)CC3CCN2C)CC1.

What is the InChIKey of 3-[4-[[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-8-yl)oxy]-6-methoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl]methyl]cyclohexyl]oxy-4-methoxycyclohexane-1-carbaldehyde?

The InChIKey is VVETYZHQXRZBAW-RBYJZRDNSA-O. The full InChI is InChI=1S/C37H64N2O7/c1-38-14-12-26-19-35(44-5)36(41)37(29(26)21-38)46-34-20-28-25(18-32(34)43-4)13-15-39(2)30(28)16-23-6-9-27(10-7-23)45-33-17-24(22-40)8-11-31(33)42-3/h22-37,41H,6-21H2,1-5H3/p+1/t23?,24?,25?,26?,27?,28?,29?,30-,31?,32?,33?,34?,35?,36?,37?/m0/s1.

What are the key properties of 3-[4-[[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-8-yl)oxy]-6-methoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl]methyl]cyclohexyl]oxy-4-methoxycyclohexane-1-carbaldehyde?

3-[4-[[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-8-yl)oxy]-6-methoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl]methyl]cyclohexyl]oxy-4-methoxycyclohexane-1-carbaldehyde has a molecular weight of 649.93 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-8-yl)oxy]-6-methoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl]methyl]cyclohexyl]oxy-4-methoxycyclohexane-1-carbaldehyde is sourced from PubChem (CID 163156337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).