4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,6-naphthyridin-7-yl]benzonitrile

C21H18N4O2 — CID 58071997

IUPAC4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,6-naphthyridin-7-yl]benzonitrile
SMILESC[C@@H](Oc1nc(-c2ccc(C#N)cc2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C21H18N4O2/c1-13(16-9-20(26)24-12-16)27-21-17-3-2-8-23-19(17)10-18(25-21)15-6-4-14(11-22)5-7-15/h2-8,10,13,16H,9,12H2,1H3,(H,24,26)/t13-,16-/m1/s1
InChIKeyJZEOLFWRLCXEPI-CZUORRHYSA-N
MW358.40 g/mol
LogP3.07
Rot. Bonds4

About 4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,6-naphthyridin-7-yl]benzonitrile

4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,6-naphthyridin-7-yl]benzonitrile (PubChem CID 58071997) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,6-naphthyridin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,6-naphthyridin-7-yl]benzonitrile
PubChem CID58071997
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,6-naphthyridin-7-yl]benzonitrile
SMILESC[C@@H](Oc1nc(-c2ccc(C#N)cc2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C21H18N4O2/c1-13(16-9-20(26)24-12-16)27-21-17-3-2-8-23-19(17)10-18(25-21)15-6-4-14(11-22)5-7-15/h2-8,10,13,16H,9,12H2,1H3,(H,24,26)/t13-,16-/m1/s1
InChIKeyJZEOLFWRLCXEPI-CZUORRHYSA-N
XLogP3.07
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,6-naphthyridin-7-yl]benzonitrile?
The IUPAC name of 4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,6-naphthyridin-7-yl]benzonitrile (CID 58071997) is 4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,6-naphthyridin-7-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,6-naphthyridin-7-yl]benzonitrile?
The canonical SMILES for 4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,6-naphthyridin-7-yl]benzonitrile is C[C@@H](Oc1nc(-c2ccc(C#N)cc2)cc2ncccc12)[C@H]1CNC(=O)C1.
What is the InChIKey of 4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,6-naphthyridin-7-yl]benzonitrile?
The InChIKey is JZEOLFWRLCXEPI-CZUORRHYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-13(16-9-20(26)24-12-16)27-21-17-3-2-8-23-19(17)10-18(25-21)15-6-4-14(11-22)5-7-15/h2-8,10,13,16H,9,12H2,1H3,(H,24,26)/t13-,16-/m1/s1.
What are the key properties of 4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,6-naphthyridin-7-yl]benzonitrile?
4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,6-naphthyridin-7-yl]benzonitrile has a molecular weight of 358.40 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,6-naphthyridin-7-yl]benzonitrile is sourced from PubChem (CID 58071997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).