ethyl 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate

C28H27N3O3 — CID 71453122

IUPACethyl 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(CNC(=O)CCCc3ccc4cccnc4n3)cc2)c1
InChIInChI=1S/C28H27N3O3/c1-2-34-28(33)24-7-3-6-23(18-24)21-13-11-20(12-14-21)19-30-26(32)10-4-9-25-16-15-22-8-5-17-29-27(22)31-25/h3,5-8,11-18H,2,4,9-10,19H2,1H3,(H,30,32)
InChIKeyFVBVTSZSDNJMSA-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.11
Rot. Bonds9

About ethyl 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate

ethyl 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate (PubChem CID 71453122) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate
PubChem CID71453122
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Nameethyl 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(CNC(=O)CCCc3ccc4cccnc4n3)cc2)c1
InChIInChI=1S/C28H27N3O3/c1-2-34-28(33)24-7-3-6-23(18-24)21-13-11-20(12-14-21)19-30-26(32)10-4-9-25-16-15-22-8-5-17-29-27(22)31-25/h3,5-8,11-18H,2,4,9-10,19H2,1H3,(H,30,32)
InChIKeyFVBVTSZSDNJMSA-UHFFFAOYSA-N
XLogP5.11
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate?
The IUPAC name of ethyl 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate (CID 71453122) is ethyl 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate.
What is the SMILES notation for ethyl 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate?
The canonical SMILES for ethyl 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate is CCOC(=O)c1cccc(-c2ccc(CNC(=O)CCCc3ccc4cccnc4n3)cc2)c1.
What is the InChIKey of ethyl 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate?
The InChIKey is FVBVTSZSDNJMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-2-34-28(33)24-7-3-6-23(18-24)21-13-11-20(12-14-21)19-30-26(32)10-4-9-25-16-15-22-8-5-17-29-27(22)31-25/h3,5-8,11-18H,2,4,9-10,19H2,1H3,(H,30,32).
What are the key properties of ethyl 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate?
ethyl 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate has a molecular weight of 453.54 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate is sourced from PubChem (CID 71453122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).