4-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-6-[(1Z)-1-[(1-ethylpyrrolidin-3-yl)methylsulfanyl]buta-1,3-dienyl]-5-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridine

C29H46N2S — CID 174310252

About 4-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-6-[(1Z)-1-[(1-ethylpyrrolidin-3-yl)methylsulfanyl]buta-1,3-dienyl]-5-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridine

4-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-6-[(1Z)-1-[(1-ethylpyrrolidin-3-yl)methylsulfanyl]buta-1,3-dienyl]-5-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridine (PubChem CID 174310252) has the molecular formula C29H46N2S and a molecular weight of 454.77 g/mol. Its IUPAC name is 4-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-6-[(1Z)-1-[(1-ethylpyrrolidin-3-yl)methylsulfanyl]buta-1,3-dienyl]-5-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

• Compound Name: 4-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-6-[(1Z)-1-[(1-ethylpyrrolidin-3-yl)methylsulfanyl]buta-1,3-dienyl]-5-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridine
• PubChem CID: 174310252
• Molecular Formula: C29H46N2S
• Molecular Weight: 454.77 g/mol
• Exact Mass: 454.34
• IUPAC Name: 4-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-6-[(1Z)-1-[(1-ethylpyrrolidin-3-yl)methylsulfanyl]buta-1,3-dienyl]-5-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridine
• SMILES: C=C/C=C(\SCC1CCN(CC)C1)C1C(C)=C(C2=C(C)C=CCC2C)CCN1CC(C)C
• InChI: InChI=1S/C29H46N2S/c1-8-11-27(32-20-25-14-16-30(9-2)19-25)29-24(7)26(15-17-31(29)18-21(3)4)28-22(5)12-10-13-23(28)6/h8,10-12,21,23,25,29H,1,9,13-20H2,2-7H3/b27-11-
• InChIKey: BPYYVSINARKKPG-BCHBDCPOSA-N
• XLogP: 7.09
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.77
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-6-[(1Z)-1-[(1-ethylpyrrolidin-3-yl)methylsulfanyl]buta-1,3-dienyl]-5-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridine?

The IUPAC name of 4-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-6-[(1Z)-1-[(1-ethylpyrrolidin-3-yl)methylsulfanyl]buta-1,3-dienyl]-5-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridine (CID 174310252) is 4-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-6-[(1Z)-1-[(1-ethylpyrrolidin-3-yl)methylsulfanyl]buta-1,3-dienyl]-5-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridine.

What is the SMILES notation for 4-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-6-[(1Z)-1-[(1-ethylpyrrolidin-3-yl)methylsulfanyl]buta-1,3-dienyl]-5-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridine?

The canonical SMILES for 4-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-6-[(1Z)-1-[(1-ethylpyrrolidin-3-yl)methylsulfanyl]buta-1,3-dienyl]-5-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridine is C=C/C=C(\SCC1CCN(CC)C1)C1C(C)=C(C2=C(C)C=CCC2C)CCN1CC(C)C.

What is the InChIKey of 4-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-6-[(1Z)-1-[(1-ethylpyrrolidin-3-yl)methylsulfanyl]buta-1,3-dienyl]-5-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridine?

The InChIKey is BPYYVSINARKKPG-BCHBDCPOSA-N. The full InChI is InChI=1S/C29H46N2S/c1-8-11-27(32-20-25-14-16-30(9-2)19-25)29-24(7)26(15-17-31(29)18-21(3)4)28-22(5)12-10-13-23(28)6/h8,10-12,21,23,25,29H,1,9,13-20H2,2-7H3/b27-11-.

What are the key properties of 4-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-6-[(1Z)-1-[(1-ethylpyrrolidin-3-yl)methylsulfanyl]buta-1,3-dienyl]-5-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridine?

4-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-6-[(1Z)-1-[(1-ethylpyrrolidin-3-yl)methylsulfanyl]buta-1,3-dienyl]-5-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridine has a molecular weight of 454.77 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-6-[(1Z)-1-[(1-ethylpyrrolidin-3-yl)methylsulfanyl]buta-1,3-dienyl]-5-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 174310252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).