N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-(4-pyridin-4-ylnaphthalen-1-yl)acetamide

C29H25N3O3 — CID 24968591

IUPACN-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-(4-pyridin-4-ylnaphthalen-1-yl)acetamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(-c2ccncc2)c2ccccc12
InChIInChI=1S/C29H25N3O3/c1-29(2,3)20-15-19(17-30)27(35-4)25(16-20)32-28(34)26(33)24-10-9-21(18-11-13-31-14-12-18)22-7-5-6-8-23(22)24/h5-16H,1-4H3,(H,32,34)
InChIKeyBBBFZXYKWRXJTL-UHFFFAOYSA-N
MW463.54 g/mol
LogP5.90
Rot. Bonds5

About N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-(4-pyridin-4-ylnaphthalen-1-yl)acetamide

N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-(4-pyridin-4-ylnaphthalen-1-yl)acetamide (PubChem CID 24968591) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-(4-pyridin-4-ylnaphthalen-1-yl)acetamide.

Molecular Properties

Compound NameN-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-(4-pyridin-4-ylnaphthalen-1-yl)acetamide
PubChem CID24968591
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC NameN-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-(4-pyridin-4-ylnaphthalen-1-yl)acetamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(-c2ccncc2)c2ccccc12
InChIInChI=1S/C29H25N3O3/c1-29(2,3)20-15-19(17-30)27(35-4)25(16-20)32-28(34)26(33)24-10-9-21(18-11-13-31-14-12-18)22-7-5-6-8-23(22)24/h5-16H,1-4H3,(H,32,34)
InChIKeyBBBFZXYKWRXJTL-UHFFFAOYSA-N
XLogP5.90
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-(4-pyridin-4-ylnaphthalen-1-yl)acetamide?
The IUPAC name of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-(4-pyridin-4-ylnaphthalen-1-yl)acetamide (CID 24968591) is N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-(4-pyridin-4-ylnaphthalen-1-yl)acetamide.
What is the SMILES notation for N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-(4-pyridin-4-ylnaphthalen-1-yl)acetamide?
The canonical SMILES for N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-(4-pyridin-4-ylnaphthalen-1-yl)acetamide is COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(-c2ccncc2)c2ccccc12.
What is the InChIKey of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-(4-pyridin-4-ylnaphthalen-1-yl)acetamide?
The InChIKey is BBBFZXYKWRXJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3/c1-29(2,3)20-15-19(17-30)27(35-4)25(16-20)32-28(34)26(33)24-10-9-21(18-11-13-31-14-12-18)22-7-5-6-8-23(22)24/h5-16H,1-4H3,(H,32,34).
What are the key properties of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-(4-pyridin-4-ylnaphthalen-1-yl)acetamide?
N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-(4-pyridin-4-ylnaphthalen-1-yl)acetamide has a molecular weight of 463.54 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-(4-pyridin-4-ylnaphthalen-1-yl)acetamide is sourced from PubChem (CID 24968591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).