6-[(2R,3S)-1-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxypyridine-3-carbonitrile

C21H21N5O2 — CID 169490237

IUPAC6-[(2R,3S)-1-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxypyridine-3-carbonitrile
SMILESCCC1=CC2N=CC(CN3C[C@H](Oc4ccc(C#N)cn4)[C@H]3C)=CC2=NC1=O
InChIInChI=1S/C21H21N5O2/c1-3-16-7-17-18(25-21(16)27)6-15(10-23-17)11-26-12-19(13(26)2)28-20-5-4-14(8-22)9-24-20/h4-7,9-10,13,17,19H,3,11-12H2,1-2H3/t13-,17?,19+/m1/s1
InChIKeyILDCLVBVMJSNHZ-HMUHEBOZSA-N
MW375.43 g/mol
LogP2.10
Rot. Bonds5

About 6-[(2R,3S)-1-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxypyridine-3-carbonitrile

6-[(2R,3S)-1-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxypyridine-3-carbonitrile (PubChem CID 169490237) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 6-[(2R,3S)-1-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(2R,3S)-1-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxypyridine-3-carbonitrile
PubChem CID169490237
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name6-[(2R,3S)-1-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxypyridine-3-carbonitrile
SMILESCCC1=CC2N=CC(CN3C[C@H](Oc4ccc(C#N)cn4)[C@H]3C)=CC2=NC1=O
InChIInChI=1S/C21H21N5O2/c1-3-16-7-17-18(25-21(16)27)6-15(10-23-17)11-26-12-19(13(26)2)28-20-5-4-14(8-22)9-24-20/h4-7,9-10,13,17,19H,3,11-12H2,1-2H3/t13-,17?,19+/m1/s1
InChIKeyILDCLVBVMJSNHZ-HMUHEBOZSA-N
XLogP2.10
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3S)-1-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxypyridine-3-carbonitrile?
The IUPAC name of 6-[(2R,3S)-1-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxypyridine-3-carbonitrile (CID 169490237) is 6-[(2R,3S)-1-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxypyridine-3-carbonitrile.
What is the SMILES notation for 6-[(2R,3S)-1-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxypyridine-3-carbonitrile?
The canonical SMILES for 6-[(2R,3S)-1-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxypyridine-3-carbonitrile is CCC1=CC2N=CC(CN3C[C@H](Oc4ccc(C#N)cn4)[C@H]3C)=CC2=NC1=O.
What is the InChIKey of 6-[(2R,3S)-1-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxypyridine-3-carbonitrile?
The InChIKey is ILDCLVBVMJSNHZ-HMUHEBOZSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-3-16-7-17-18(25-21(16)27)6-15(10-23-17)11-26-12-19(13(26)2)28-20-5-4-14(8-22)9-24-20/h4-7,9-10,13,17,19H,3,11-12H2,1-2H3/t13-,17?,19+/m1/s1.
What are the key properties of 6-[(2R,3S)-1-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxypyridine-3-carbonitrile?
6-[(2R,3S)-1-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxypyridine-3-carbonitrile has a molecular weight of 375.43 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3S)-1-[(7-ethyl-6-oxo-8aH-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxypyridine-3-carbonitrile is sourced from PubChem (CID 169490237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).