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

C28H26N4O3 — CID 86659514

IUPACtert-butyl N-[[4-(4-cyano-5-methoxy-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl]carbamate
SMILESCOc1nccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)c(-c3ccccc3)c(C#N)c12
InChIInChI=1S/C28H26N4O3/c1-28(2,3)35-27(33)31-17-18-10-12-20(13-11-18)25-23(19-8-6-5-7-9-19)21(16-29)24-22(32-25)14-15-30-26(24)34-4/h5-15H,17H2,1-4H3,(H,31,33)
InChIKeyKXXHWHPAYMQTAL-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.87
Rot. Bonds5

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

tert-butyl N-[[4-(4-cyano-5-methoxy-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl]carbamate (PubChem CID 86659514) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is tert-butyl N-[[4-(4-cyano-5-methoxy-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(4-cyano-5-methoxy-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl]carbamate
PubChem CID86659514
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Nametert-butyl N-[[4-(4-cyano-5-methoxy-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl]carbamate
SMILESCOc1nccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)c(-c3ccccc3)c(C#N)c12
InChIInChI=1S/C28H26N4O3/c1-28(2,3)35-27(33)31-17-18-10-12-20(13-11-18)25-23(19-8-6-5-7-9-19)21(16-29)24-22(32-25)14-15-30-26(24)34-4/h5-15H,17H2,1-4H3,(H,31,33)
InChIKeyKXXHWHPAYMQTAL-UHFFFAOYSA-N
XLogP5.87
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(4-cyano-5-methoxy-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(4-cyano-5-methoxy-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl]carbamate (CID 86659514) is tert-butyl N-[[4-(4-cyano-5-methoxy-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(4-cyano-5-methoxy-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(4-cyano-5-methoxy-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl]carbamate is COc1nccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)c(-c3ccccc3)c(C#N)c12.
What is the InChIKey of tert-butyl N-[[4-(4-cyano-5-methoxy-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl]carbamate?
The InChIKey is KXXHWHPAYMQTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-28(2,3)35-27(33)31-17-18-10-12-20(13-11-18)25-23(19-8-6-5-7-9-19)21(16-29)24-22(32-25)14-15-30-26(24)34-4/h5-15H,17H2,1-4H3,(H,31,33).
What are the key properties of tert-butyl N-[[4-(4-cyano-5-methoxy-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(4-cyano-5-methoxy-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl]carbamate has a molecular weight of 466.54 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(4-cyano-5-methoxy-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 86659514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).