[4-[4-[3,4-dihydro-1H-isoquinolin-2-ium-2-ylidene(hydroxy)methyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium

C33H42N4O3+2 — CID 144954225

About [4-[4-[3,4-dihydro-1H-isoquinolin-2-ium-2-ylidene(hydroxy)methyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium

[4-[4-[3,4-dihydro-1H-isoquinolin-2-ium-2-ylidene(hydroxy)methyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium (PubChem CID 144954225) has the molecular formula C33H42N4O3+2 and a molecular weight of 542.72 g/mol. Its IUPAC name is [4-[4-[3,4-dihydro-1H-isoquinolin-2-ium-2-ylidene(hydroxy)methyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium.

Molecular Properties

• Compound Name: [4-[4-[3,4-dihydro-1H-isoquinolin-2-ium-2-ylidene(hydroxy)methyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium
• PubChem CID: 144954225
• Molecular Formula: C33H42N4O3+2
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.32
• IUPAC Name: [4-[4-[3,4-dihydro-1H-isoquinolin-2-ium-2-ylidene(hydroxy)methyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium
• SMILES: CC(C)c1noc(N2CCC(C[OH+]c3ccc(C4=CCC(/C(O)=[N+]5\CCc6ccccc6C5)CC4)cc3)CC2)n1
• InChI: InChI=1S/C33H40N4O3/c1-23(2)31-34-33(40-35-31)36-18-15-24(16-19-36)22-39-30-13-11-27(12-14-30)26-7-9-28(10-8-26)32(38)37-20-17-25-5-3-4-6-29(25)21-37/h3-7,11-14,23-24,28H,8-10,15-22H2,1-2H3/p+2
• InChIKey: LCCYPPJSWRXPEF-UHFFFAOYSA-P
• XLogP: 6.26
• TPSA: 78.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3,4-dihydro-1H-isoquinolin-2-ium-2-ylidene(hydroxy)methyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium?

The IUPAC name of [4-[4-[3,4-dihydro-1H-isoquinolin-2-ium-2-ylidene(hydroxy)methyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium (CID 144954225) is [4-[4-[3,4-dihydro-1H-isoquinolin-2-ium-2-ylidene(hydroxy)methyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium.

What is the SMILES notation for [4-[4-[3,4-dihydro-1H-isoquinolin-2-ium-2-ylidene(hydroxy)methyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium?

The canonical SMILES for [4-[4-[3,4-dihydro-1H-isoquinolin-2-ium-2-ylidene(hydroxy)methyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium is CC(C)c1noc(N2CCC(C[OH+]c3ccc(C4=CCC(/C(O)=[N+]5\CCc6ccccc6C5)CC4)cc3)CC2)n1.

What is the InChIKey of [4-[4-[3,4-dihydro-1H-isoquinolin-2-ium-2-ylidene(hydroxy)methyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium?

The InChIKey is LCCYPPJSWRXPEF-UHFFFAOYSA-P. The full InChI is InChI=1S/C33H40N4O3/c1-23(2)31-34-33(40-35-31)36-18-15-24(16-19-36)22-39-30-13-11-27(12-14-30)26-7-9-28(10-8-26)32(38)37-20-17-25-5-3-4-6-29(25)21-37/h3-7,11-14,23-24,28H,8-10,15-22H2,1-2H3/p+2.

What are the key properties of [4-[4-[3,4-dihydro-1H-isoquinolin-2-ium-2-ylidene(hydroxy)methyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium?

[4-[4-[3,4-dihydro-1H-isoquinolin-2-ium-2-ylidene(hydroxy)methyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium has a molecular weight of 542.72 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3,4-dihydro-1H-isoquinolin-2-ium-2-ylidene(hydroxy)methyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium is sourced from PubChem (CID 144954225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).