tert-butyl-[[4-[8-(furan-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid

C30H27N3O4 — CID 67001931

IUPACtert-butyl-[[4-[8-(furan-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccc(-c2nc3c(-c4ccco4)c[nH]c(=O)c3cc2-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C30H27N3O4/c1-30(2,3)33(29(35)36)18-19-11-13-21(14-12-19)26-22(20-8-5-4-6-9-20)16-23-27(32-26)24(17-31-28(23)34)25-10-7-15-37-25/h4-17H,18H2,1-3H3,(H,31,34)(H,35,36)
InChIKeyDWADWTDUJRAZQC-UHFFFAOYSA-N
MW493.56 g/mol
LogP6.80
Rot. Bonds5

About tert-butyl-[[4-[8-(furan-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid

tert-butyl-[[4-[8-(furan-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid (PubChem CID 67001931) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is tert-butyl-[[4-[8-(furan-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[4-[8-(furan-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid
PubChem CID67001931
Molecular FormulaC30H27N3O4
Molecular Weight493.56 g/mol
Exact Mass493.20
IUPAC Nametert-butyl-[[4-[8-(furan-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccc(-c2nc3c(-c4ccco4)c[nH]c(=O)c3cc2-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C30H27N3O4/c1-30(2,3)33(29(35)36)18-19-11-13-21(14-12-19)26-22(20-8-5-4-6-9-20)16-23-27(32-26)24(17-31-28(23)34)25-10-7-15-37-25/h4-17H,18H2,1-3H3,(H,31,34)(H,35,36)
InChIKeyDWADWTDUJRAZQC-UHFFFAOYSA-N
XLogP6.80
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-[8-(furan-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[4-[8-(furan-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid (CID 67001931) is tert-butyl-[[4-[8-(furan-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[4-[8-(furan-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[4-[8-(furan-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid is CC(C)(C)N(Cc1ccc(-c2nc3c(-c4ccco4)c[nH]c(=O)c3cc2-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of tert-butyl-[[4-[8-(furan-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid?
The InChIKey is DWADWTDUJRAZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O4/c1-30(2,3)33(29(35)36)18-19-11-13-21(14-12-19)26-22(20-8-5-4-6-9-20)16-23-27(32-26)24(17-31-28(23)34)25-10-7-15-37-25/h4-17H,18H2,1-3H3,(H,31,34)(H,35,36).
What are the key properties of tert-butyl-[[4-[8-(furan-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid?
tert-butyl-[[4-[8-(furan-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid has a molecular weight of 493.56 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-[8-(furan-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid is sourced from PubChem (CID 67001931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).