ethyl 3-[4-[(3-methyl-2,7-naphthyridin-1-yl)amino]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C25H30N4O4 — CID 18614012

IUPACethyl 3-[4-[(3-methyl-2,7-naphthyridin-1-yl)amino]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)CC(NC(=O)OC(C)(C)C)c1ccc(Nc2nc(C)cc3ccncc23)cc1
InChIInChI=1S/C25H30N4O4/c1-6-32-22(30)14-21(29-24(31)33-25(3,4)5)17-7-9-19(10-8-17)28-23-20-15-26-12-11-18(20)13-16(2)27-23/h7-13,15,21H,6,14H2,1-5H3,(H,27,28)(H,29,31)
InChIKeyGZSVOLLWTXNVSG-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.20
Rot. Bonds7

About ethyl 3-[4-[(3-methyl-2,7-naphthyridin-1-yl)amino]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 3-[4-[(3-methyl-2,7-naphthyridin-1-yl)amino]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 18614012) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 3-[4-[(3-methyl-2,7-naphthyridin-1-yl)amino]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(3-methyl-2,7-naphthyridin-1-yl)amino]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID18614012
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Nameethyl 3-[4-[(3-methyl-2,7-naphthyridin-1-yl)amino]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)CC(NC(=O)OC(C)(C)C)c1ccc(Nc2nc(C)cc3ccncc23)cc1
InChIInChI=1S/C25H30N4O4/c1-6-32-22(30)14-21(29-24(31)33-25(3,4)5)17-7-9-19(10-8-17)28-23-20-15-26-12-11-18(20)13-16(2)27-23/h7-13,15,21H,6,14H2,1-5H3,(H,27,28)(H,29,31)
InChIKeyGZSVOLLWTXNVSG-UHFFFAOYSA-N
XLogP5.20
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(3-methyl-2,7-naphthyridin-1-yl)amino]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl 3-[4-[(3-methyl-2,7-naphthyridin-1-yl)amino]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 18614012) is ethyl 3-[4-[(3-methyl-2,7-naphthyridin-1-yl)amino]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 3-[4-[(3-methyl-2,7-naphthyridin-1-yl)amino]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 3-[4-[(3-methyl-2,7-naphthyridin-1-yl)amino]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)CC(NC(=O)OC(C)(C)C)c1ccc(Nc2nc(C)cc3ccncc23)cc1.
What is the InChIKey of ethyl 3-[4-[(3-methyl-2,7-naphthyridin-1-yl)amino]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is GZSVOLLWTXNVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-6-32-22(30)14-21(29-24(31)33-25(3,4)5)17-7-9-19(10-8-17)28-23-20-15-26-12-11-18(20)13-16(2)27-23/h7-13,15,21H,6,14H2,1-5H3,(H,27,28)(H,29,31).
What are the key properties of ethyl 3-[4-[(3-methyl-2,7-naphthyridin-1-yl)amino]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl 3-[4-[(3-methyl-2,7-naphthyridin-1-yl)amino]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 450.54 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(3-methyl-2,7-naphthyridin-1-yl)amino]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 18614012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).