2-[[2-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]ethylamino]methyl]-N,N-dimethylpyridin-4-amine

C32H33N3OS — CID 175666080

About 2-[[2-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]ethylamino]methyl]-N,N-dimethylpyridin-4-amine

2-[[2-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]ethylamino]methyl]-N,N-dimethylpyridin-4-amine (PubChem CID 175666080) has the molecular formula C32H33N3OS and a molecular weight of 507.70 g/mol. Its IUPAC name is 2-[[2-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]ethylamino]methyl]-N,N-dimethylpyridin-4-amine.

Molecular Properties

• Compound Name: 2-[[2-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]ethylamino]methyl]-N,N-dimethylpyridin-4-amine
• PubChem CID: 175666080
• Molecular Formula: C32H33N3OS
• Molecular Weight: 507.70 g/mol
• Exact Mass: 507.23
• IUPAC Name: 2-[[2-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]ethylamino]methyl]-N,N-dimethylpyridin-4-amine
• SMILES: COc1ccc(C2(SCCNCc3cc(N(C)C)ccn3)c3ccccc3C=Cc3ccccc32)cc1
• InChI: InChI=1S/C32H33N3OS/c1-35(2)28-18-19-34-27(22-28)23-33-20-21-37-32(26-14-16-29(36-3)17-15-26)30-10-6-4-8-24(30)12-13-25-9-5-7-11-31(25)32/h4-19,22,33H,20-21,23H2,1-3H3
• InChIKey: DRYUIKYJZFRVKL-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 37.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.70
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]ethylamino]methyl]-N,N-dimethylpyridin-4-amine?

The IUPAC name of 2-[[2-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]ethylamino]methyl]-N,N-dimethylpyridin-4-amine (CID 175666080) is 2-[[2-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]ethylamino]methyl]-N,N-dimethylpyridin-4-amine.

What is the SMILES notation for 2-[[2-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]ethylamino]methyl]-N,N-dimethylpyridin-4-amine?

The canonical SMILES for 2-[[2-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]ethylamino]methyl]-N,N-dimethylpyridin-4-amine is COc1ccc(C2(SCCNCc3cc(N(C)C)ccn3)c3ccccc3C=Cc3ccccc32)cc1.

What is the InChIKey of 2-[[2-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]ethylamino]methyl]-N,N-dimethylpyridin-4-amine?

The InChIKey is DRYUIKYJZFRVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3OS/c1-35(2)28-18-19-34-27(22-28)23-33-20-21-37-32(26-14-16-29(36-3)17-15-26)30-10-6-4-8-24(30)12-13-25-9-5-7-11-31(25)32/h4-19,22,33H,20-21,23H2,1-3H3.

What are the key properties of 2-[[2-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]ethylamino]methyl]-N,N-dimethylpyridin-4-amine?

2-[[2-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]ethylamino]methyl]-N,N-dimethylpyridin-4-amine has a molecular weight of 507.70 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]ethylamino]methyl]-N,N-dimethylpyridin-4-amine is sourced from PubChem (CID 175666080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).