5-[3-[2-[(2S)-2,3-dihydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;ethoxyethane

C27H35N5O5 — CID 67284902

IUPAC5-[3-[2-[(2S)-2,3-dihydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;ethoxyethane
SMILESCC(C)Oc1ncc(-c2nc(-c3ccc4c(c3)CCN(C[C@H](O)CO)C4)no2)cc1C#N.CCOCC
InChIInChI=1S/C23H25N5O4.C4H10O/c1-14(2)31-22-18(9-24)8-19(10-25-22)23-26-21(27-32-23)16-3-4-17-11-28(12-20(30)13-29)6-5-15(17)7-16;1-3-5-4-2/h3-4,7-8,10,14,20,29-30H,5-6,11-13H2,1-2H3;3-4H2,1-2H3/t20-;/m0./s1
InChIKeyAFUWYXRDFDCGLE-BDQAORGHSA-N
MW509.61 g/mol
LogP3.21
Rot. Bonds9

About 5-[3-[2-[(2S)-2,3-dihydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;ethoxyethane

5-[3-[2-[(2S)-2,3-dihydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;ethoxyethane (PubChem CID 67284902) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is 5-[3-[2-[(2S)-2,3-dihydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;ethoxyethane.

Molecular Properties

Compound Name5-[3-[2-[(2S)-2,3-dihydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;ethoxyethane
PubChem CID67284902
Molecular FormulaC27H35N5O5
Molecular Weight509.61 g/mol
Exact Mass509.26
IUPAC Name5-[3-[2-[(2S)-2,3-dihydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;ethoxyethane
SMILESCC(C)Oc1ncc(-c2nc(-c3ccc4c(c3)CCN(C[C@H](O)CO)C4)no2)cc1C#N.CCOCC
InChIInChI=1S/C23H25N5O4.C4H10O/c1-14(2)31-22-18(9-24)8-19(10-25-22)23-26-21(27-32-23)16-3-4-17-11-28(12-20(30)13-29)6-5-15(17)7-16;1-3-5-4-2/h3-4,7-8,10,14,20,29-30H,5-6,11-13H2,1-2H3;3-4H2,1-2H3/t20-;/m0./s1
InChIKeyAFUWYXRDFDCGLE-BDQAORGHSA-N
XLogP3.21
TPSA137.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[3-[2-[(2S)-2,3-dihydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;ethoxyethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[(2S)-2,3-dihydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;ethoxyethane?
The IUPAC name of 5-[3-[2-[(2S)-2,3-dihydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;ethoxyethane (CID 67284902) is 5-[3-[2-[(2S)-2,3-dihydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;ethoxyethane.
What is the SMILES notation for 5-[3-[2-[(2S)-2,3-dihydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;ethoxyethane?
The canonical SMILES for 5-[3-[2-[(2S)-2,3-dihydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;ethoxyethane is CC(C)Oc1ncc(-c2nc(-c3ccc4c(c3)CCN(C[C@H](O)CO)C4)no2)cc1C#N.CCOCC.
What is the InChIKey of 5-[3-[2-[(2S)-2,3-dihydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;ethoxyethane?
The InChIKey is AFUWYXRDFDCGLE-BDQAORGHSA-N. The full InChI is InChI=1S/C23H25N5O4.C4H10O/c1-14(2)31-22-18(9-24)8-19(10-25-22)23-26-21(27-32-23)16-3-4-17-11-28(12-20(30)13-29)6-5-15(17)7-16;1-3-5-4-2/h3-4,7-8,10,14,20,29-30H,5-6,11-13H2,1-2H3;3-4H2,1-2H3/t20-;/m0./s1.
What are the key properties of 5-[3-[2-[(2S)-2,3-dihydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;ethoxyethane?
5-[3-[2-[(2S)-2,3-dihydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;ethoxyethane has a molecular weight of 509.61 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[(2S)-2,3-dihydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;ethoxyethane is sourced from PubChem (CID 67284902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).