N-(4-hydroxyphenyl)-6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxamide

C29H30N2O2Se — CID 22641108

About N-(4-hydroxyphenyl)-6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxamide

N-(4-hydroxyphenyl)-6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxamide (PubChem CID 22641108) has the molecular formula C29H30N2O2Se and a molecular weight of 517.53 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxamide
• PubChem CID: 22641108
• Molecular Formula: C29H30N2O2Se
• Molecular Weight: 517.53 g/mol
• Exact Mass: 518.15
• IUPAC Name: N-(4-hydroxyphenyl)-6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxamide
• SMILES: Cc1cc2c(cc1[Se]C#Cc1ccc(C(=O)Nc3ccc(O)cc3)cn1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C29H30N2O2Se/c1-19-16-24-25(29(4,5)14-13-28(24,2)3)17-26(19)34-15-12-21-7-6-20(18-30-21)27(33)31-22-8-10-23(32)11-9-22/h6-11,16-18,32H,13-14H2,1-5H3,(H,31,33)
• InChIKey: OFQCEFAPYGULFN-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxamide?

The IUPAC name of N-(4-hydroxyphenyl)-6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxamide (CID 22641108) is N-(4-hydroxyphenyl)-6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxamide.

What is the SMILES notation for N-(4-hydroxyphenyl)-6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxamide?

The canonical SMILES for N-(4-hydroxyphenyl)-6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxamide is Cc1cc2c(cc1[Se]C#Cc1ccc(C(=O)Nc3ccc(O)cc3)cn1)C(C)(C)CCC2(C)C.

What is the InChIKey of N-(4-hydroxyphenyl)-6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxamide?

The InChIKey is OFQCEFAPYGULFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2Se/c1-19-16-24-25(29(4,5)14-13-28(24,2)3)17-26(19)34-15-12-21-7-6-20(18-30-21)27(33)31-22-8-10-23(32)11-9-22/h6-11,16-18,32H,13-14H2,1-5H3,(H,31,33).

What are the key properties of N-(4-hydroxyphenyl)-6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxamide?

N-(4-hydroxyphenyl)-6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 517.53 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 22641108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).