tert-butyl 3-[[2-(4-methoxycarbonylphenyl)-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate

C25H28N4O4 — CID 142467335

IUPACtert-butyl 3-[[2-(4-methoxycarbonylphenyl)-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2cc(NC3CCN(C(=O)OC(C)(C)C)C3)c3cnccc3n2)cc1
InChIInChI=1S/C25H28N4O4/c1-25(2,3)33-24(31)29-12-10-18(15-29)27-22-13-21(28-20-9-11-26-14-19(20)22)16-5-7-17(8-6-16)23(30)32-4/h5-9,11,13-14,18H,10,12,15H2,1-4H3,(H,27,28)
InChIKeyRKEZCKJIXXXQED-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.50
Rot. Bonds4

About tert-butyl 3-[[2-(4-methoxycarbonylphenyl)-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-(4-methoxycarbonylphenyl)-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 142467335) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is tert-butyl 3-[[2-(4-methoxycarbonylphenyl)-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(4-methoxycarbonylphenyl)-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate
PubChem CID142467335
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Nametert-butyl 3-[[2-(4-methoxycarbonylphenyl)-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2cc(NC3CCN(C(=O)OC(C)(C)C)C3)c3cnccc3n2)cc1
InChIInChI=1S/C25H28N4O4/c1-25(2,3)33-24(31)29-12-10-18(15-29)27-22-13-21(28-20-9-11-26-14-19(20)22)16-5-7-17(8-6-16)23(30)32-4/h5-9,11,13-14,18H,10,12,15H2,1-4H3,(H,27,28)
InChIKeyRKEZCKJIXXXQED-UHFFFAOYSA-N
XLogP4.50
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(4-methoxycarbonylphenyl)-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(4-methoxycarbonylphenyl)-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate (CID 142467335) is tert-butyl 3-[[2-(4-methoxycarbonylphenyl)-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(4-methoxycarbonylphenyl)-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(4-methoxycarbonylphenyl)-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate is COC(=O)c1ccc(-c2cc(NC3CCN(C(=O)OC(C)(C)C)C3)c3cnccc3n2)cc1.
What is the InChIKey of tert-butyl 3-[[2-(4-methoxycarbonylphenyl)-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is RKEZCKJIXXXQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-25(2,3)33-24(31)29-12-10-18(15-29)27-22-13-21(28-20-9-11-26-14-19(20)22)16-5-7-17(8-6-16)23(30)32-4/h5-9,11,13-14,18H,10,12,15H2,1-4H3,(H,27,28).
What are the key properties of tert-butyl 3-[[2-(4-methoxycarbonylphenyl)-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[2-(4-methoxycarbonylphenyl)-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(4-methoxycarbonylphenyl)-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142467335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).