N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-[6-(3,3-dimethylbutylamino)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide

C35H38N4O3 — CID 24963272

About N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-[6-(3,3-dimethylbutylamino)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide

N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-[6-(3,3-dimethylbutylamino)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide (PubChem CID 24963272) has the molecular formula C35H38N4O3 and a molecular weight of 562.71 g/mol. Its IUPAC name is N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-[6-(3,3-dimethylbutylamino)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-[6-(3,3-dimethylbutylamino)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide
• PubChem CID: 24963272
• Molecular Formula: C35H38N4O3
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.29
• IUPAC Name: N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-[6-(3,3-dimethylbutylamino)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide
• SMILES: COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(-c2ccc(NCCC(C)(C)C)nc2)c2ccccc12
• InChI: InChI=1S/C35H38N4O3/c1-34(2,3)16-17-37-30-15-12-22(21-38-30)25-13-14-28(27-11-9-8-10-26(25)27)31(40)33(41)39-29-19-24(35(4,5)6)18-23(20-36)32(29)42-7/h8-15,18-19,21H,16-17H2,1-7H3,(H,37,38)(H,39,41)
• InChIKey: KJCNIBVYDCKKOP-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-[6-(3,3-dimethylbutylamino)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide?

The IUPAC name of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-[6-(3,3-dimethylbutylamino)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide (CID 24963272) is N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-[6-(3,3-dimethylbutylamino)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-[6-(3,3-dimethylbutylamino)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide?

The canonical SMILES for N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-[6-(3,3-dimethylbutylamino)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide is COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(-c2ccc(NCCC(C)(C)C)nc2)c2ccccc12.

What is the InChIKey of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-[6-(3,3-dimethylbutylamino)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide?

The InChIKey is KJCNIBVYDCKKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O3/c1-34(2,3)16-17-37-30-15-12-22(21-38-30)25-13-14-28(27-11-9-8-10-26(25)27)31(40)33(41)39-29-19-24(35(4,5)6)18-23(20-36)32(29)42-7/h8-15,18-19,21H,16-17H2,1-7H3,(H,37,38)(H,39,41).

What are the key properties of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-[6-(3,3-dimethylbutylamino)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide?

N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-[6-(3,3-dimethylbutylamino)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 562.71 g/mol, XLogP of 7.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-[6-(3,3-dimethylbutylamino)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 24963272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).