[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl N-tert-butylcarbamate

C27H24N4O2 — CID 90802902

IUPAC[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCc1ccc(-c2nc3ccnc(C#N)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C27H24N4O2/c1-27(2,3)31-26(32)33-17-18-9-11-20(12-10-18)25-21(19-7-5-4-6-8-19)15-22-23(30-25)13-14-29-24(22)16-28/h4-15H,17H2,1-3H3,(H,31,32)
InChIKeyWQOVNJFPXVYEJB-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.86
Rot. Bonds4

About [4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl N-tert-butylcarbamate

[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl N-tert-butylcarbamate (PubChem CID 90802902) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is [4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl N-tert-butylcarbamate
PubChem CID90802902
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCc1ccc(-c2nc3ccnc(C#N)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C27H24N4O2/c1-27(2,3)31-26(32)33-17-18-9-11-20(12-10-18)25-21(19-7-5-4-6-8-19)15-22-23(30-25)13-14-29-24(22)16-28/h4-15H,17H2,1-3H3,(H,31,32)
InChIKeyWQOVNJFPXVYEJB-UHFFFAOYSA-N
XLogP5.86
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl N-tert-butylcarbamate?
The IUPAC name of [4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl N-tert-butylcarbamate (CID 90802902) is [4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl N-tert-butylcarbamate?
The canonical SMILES for [4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCc1ccc(-c2nc3ccnc(C#N)c3cc2-c2ccccc2)cc1.
What is the InChIKey of [4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl N-tert-butylcarbamate?
The InChIKey is WQOVNJFPXVYEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-27(2,3)31-26(32)33-17-18-9-11-20(12-10-18)25-21(19-7-5-4-6-8-19)15-22-23(30-25)13-14-29-24(22)16-28/h4-15H,17H2,1-3H3,(H,31,32).
What are the key properties of [4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl N-tert-butylcarbamate?
[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl N-tert-butylcarbamate has a molecular weight of 436.52 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 90802902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).