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

C30H27N3O3 — CID 24968590

IUPACN-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-methyl-4-pyridinyl)naphthalen-1-yl]-2-oxoacetamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(-c2ccnc(C)c2)c2ccccc12
InChIInChI=1S/C30H27N3O3/c1-18-14-19(12-13-32-18)22-10-11-25(24-9-7-6-8-23(22)24)27(34)29(35)33-26-16-21(30(2,3)4)15-20(17-31)28(26)36-5/h6-16H,1-5H3,(H,33,35)
InChIKeyPRULFNBUFLUWHB-UHFFFAOYSA-N
MW477.56 g/mol
LogP6.21
Rot. Bonds5

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

N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-methyl-4-pyridinyl)naphthalen-1-yl]-2-oxoacetamide (PubChem CID 24968590) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-methyl-4-pyridinyl)naphthalen-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-methyl-4-pyridinyl)naphthalen-1-yl]-2-oxoacetamide
PubChem CID24968590
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC NameN-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-methyl-4-pyridinyl)naphthalen-1-yl]-2-oxoacetamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(-c2ccnc(C)c2)c2ccccc12
InChIInChI=1S/C30H27N3O3/c1-18-14-19(12-13-32-18)22-10-11-25(24-9-7-6-8-23(22)24)27(34)29(35)33-26-16-21(30(2,3)4)15-20(17-31)28(26)36-5/h6-16H,1-5H3,(H,33,35)
InChIKeyPRULFNBUFLUWHB-UHFFFAOYSA-N
XLogP6.21
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

n-(5-Tert-butyl-2-methoxy-3-(methylsulfonamido)phenyl)-2-oxo-2-(4-(pyridin-4-ylamino)naphthalen-1-yl)acetamide
CID 11854237
n-(5-Tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-(4-(pyridin-4-yl)naphthalen-1-yl)acetamide
CID 24968591
n-(5-Tert-butyl-3-cyano-2-methoxyphenyl)-2-(4-(6-fluoropyridin-3-yl)naphthalen-1-yl)-2-oxoacetamide
CID 24968594
N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 54755602
N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-vinylpyridin-3-yl)methyl]-2-naphthamide
CID 54755721
N-[(1S,2S)-2-Hydroxycyclohexyl]-1-methoxy-4-[(6-ethylpyridin-3-yl)methyl]-2-naphthamide
CID 71280872
N-(4-methoxybiphenyl-3-yl)isonicotinamide
CID 23723087
N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-(4-(pyridin-4-ylamino)naphthalen-1-yl)acetamide
CID 24967901
N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-(4-(pyridin-3-yl)naphthalen-1-yl)acetamide
CID 24968592
6-methoxy-N-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]naphthalene-2-carboxamide bromide
CID 162644022
N-(1-benzylpyridin-1-ium-4-yl)-6-methoxynaphthalene-2-carboxamide bromide
CID 162649707
4-tert-butyl-N-[3-(pyridin-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide
CID 140896342

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-methyl-4-pyridinyl)naphthalen-1-yl]-2-oxoacetamide?
The IUPAC name of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-methyl-4-pyridinyl)naphthalen-1-yl]-2-oxoacetamide (CID 24968590) is N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-methyl-4-pyridinyl)naphthalen-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-methyl-4-pyridinyl)naphthalen-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-methyl-4-pyridinyl)naphthalen-1-yl]-2-oxoacetamide is COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(-c2ccnc(C)c2)c2ccccc12.
What is the InChIKey of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-methyl-4-pyridinyl)naphthalen-1-yl]-2-oxoacetamide?
The InChIKey is PRULFNBUFLUWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3/c1-18-14-19(12-13-32-18)22-10-11-25(24-9-7-6-8-23(22)24)27(34)29(35)33-26-16-21(30(2,3)4)15-20(17-31)28(26)36-5/h6-16H,1-5H3,(H,33,35).
What are the key properties of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-methyl-4-pyridinyl)naphthalen-1-yl]-2-oxoacetamide?
N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(2-methyl-4-pyridinyl)naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 477.56 g/mol, XLogP of 6.21, 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-[4-(2-methyl-4-pyridinyl)naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 24968590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).