methyl 3-(2-amino-6-butanoyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-4-yl)benzoate

C21H22N4O3 — CID 56916876

IUPACmethyl 3-(2-amino-6-butanoyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-4-yl)benzoate
SMILESCCCC(=O)N1CCc2nc(N)c(C#N)c(-c3cccc(C(=O)OC)c3)c2C1
InChIInChI=1S/C21H22N4O3/c1-3-5-18(26)25-9-8-17-16(12-25)19(15(11-22)20(23)24-17)13-6-4-7-14(10-13)21(27)28-2/h4,6-7,10H,3,5,8-9,12H2,1-2H3,(H2,23,24)
InChIKeyTWWNXTRDTPVTAS-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.67
Rot. Bonds4

About methyl 3-(2-amino-6-butanoyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-4-yl)benzoate

methyl 3-(2-amino-6-butanoyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-4-yl)benzoate (PubChem CID 56916876) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 3-(2-amino-6-butanoyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-6-butanoyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-4-yl)benzoate
PubChem CID56916876
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl 3-(2-amino-6-butanoyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-4-yl)benzoate
SMILESCCCC(=O)N1CCc2nc(N)c(C#N)c(-c3cccc(C(=O)OC)c3)c2C1
InChIInChI=1S/C21H22N4O3/c1-3-5-18(26)25-9-8-17-16(12-25)19(15(11-22)20(23)24-17)13-6-4-7-14(10-13)21(27)28-2/h4,6-7,10H,3,5,8-9,12H2,1-2H3,(H2,23,24)
InChIKeyTWWNXTRDTPVTAS-UHFFFAOYSA-N
XLogP2.67
TPSA109.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-6-butanoyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-4-yl)benzoate?
The IUPAC name of methyl 3-(2-amino-6-butanoyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-4-yl)benzoate (CID 56916876) is methyl 3-(2-amino-6-butanoyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-4-yl)benzoate.
What is the SMILES notation for methyl 3-(2-amino-6-butanoyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-4-yl)benzoate?
The canonical SMILES for methyl 3-(2-amino-6-butanoyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-4-yl)benzoate is CCCC(=O)N1CCc2nc(N)c(C#N)c(-c3cccc(C(=O)OC)c3)c2C1.
What is the InChIKey of methyl 3-(2-amino-6-butanoyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-4-yl)benzoate?
The InChIKey is TWWNXTRDTPVTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-5-18(26)25-9-8-17-16(12-25)19(15(11-22)20(23)24-17)13-6-4-7-14(10-13)21(27)28-2/h4,6-7,10H,3,5,8-9,12H2,1-2H3,(H2,23,24).
What are the key properties of methyl 3-(2-amino-6-butanoyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-4-yl)benzoate?
methyl 3-(2-amino-6-butanoyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-4-yl)benzoate has a molecular weight of 378.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-6-butanoyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-4-yl)benzoate is sourced from PubChem (CID 56916876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).