N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide

C29H26N4O3 — CID 24967901

IUPACN-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(Nc2ccncc2)c2ccccc12
InChIInChI=1S/C29H26N4O3/c1-29(2,3)19-15-18(17-30)27(36-4)25(16-19)33-28(35)26(34)23-9-10-24(22-8-6-5-7-21(22)23)32-20-11-13-31-14-12-20/h5-16H,1-4H3,(H,31,32)(H,33,35)
InChIKeyLZIAGZLGKVTFMX-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.98
Rot. Bonds6

About N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide

N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide (PubChem CID 24967901) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide
PubChem CID24967901
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC NameN-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(Nc2ccncc2)c2ccccc12
InChIInChI=1S/C29H26N4O3/c1-29(2,3)19-15-18(17-30)27(36-4)25(16-19)33-28(35)26(34)23-9-10-24(22-8-6-5-7-21(22)23)32-20-11-13-31-14-12-20/h5-16H,1-4H3,(H,31,32)(H,33,35)
InChIKeyLZIAGZLGKVTFMX-UHFFFAOYSA-N
XLogP5.98
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ylamino)naphthalen-1-yl]acetamide?
The IUPAC name of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide (CID 24967901) is N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide.
What is the SMILES notation for N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide?
The canonical SMILES for N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide is COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(Nc2ccncc2)c2ccccc12.
What is the InChIKey of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide?
The InChIKey is LZIAGZLGKVTFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-29(2,3)19-15-18(17-30)27(36-4)25(16-19)33-28(35)26(34)23-9-10-24(22-8-6-5-7-21(22)23)32-20-11-13-31-14-12-20/h5-16H,1-4H3,(H,31,32)(H,33,35).
What are the key properties of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide?
N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide has a molecular weight of 478.55 g/mol, XLogP of 5.98, 6 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-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide is sourced from PubChem (CID 24967901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).