5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile

C26H21N3O2 — CID 18822876

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1CCc2ccccc2C1
InChIInChI=1S/C26H21N3O2/c27-16-24-26(29-15-14-20-8-4-5-9-22(20)17-29)31-25(28-24)21-10-12-23(13-11-21)30-18-19-6-2-1-3-7-19/h1-13H,14-15,17-18H2
InChIKeyMCLUWCPIDFSRAF-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.35
Rot. Bonds5

About 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile

5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 18822876) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID18822876
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1CCc2ccccc2C1
InChIInChI=1S/C26H21N3O2/c27-16-24-26(29-15-14-20-8-4-5-9-22(20)17-29)31-25(28-24)21-10-12-23(13-11-21)30-18-19-6-2-1-3-7-19/h1-13H,14-15,17-18H2
InChIKeyMCLUWCPIDFSRAF-UHFFFAOYSA-N
XLogP5.35
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-benzylpiperazin-1-yl)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile
CID 3585123
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-yl-1,3-oxazole-4-carbonitrile
CID 46300252
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 18822756
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(4-phenylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
CID 2003510
5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile
CID 16646575
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 16646562
5-(4-benzhydrylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 3615791
5-(4-ethoxyanilino)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 18822730
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 171336651
5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 18822814
2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile
CID 3574712
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 51858840

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile (CID 18822876) is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1CCc2ccccc2C1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is MCLUWCPIDFSRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c27-16-24-26(29-15-14-20-8-4-5-9-22(20)17-29)31-25(28-24)21-10-12-23(13-11-21)30-18-19-6-2-1-3-7-19/h1-13H,14-15,17-18H2.
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile?
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 407.47 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 18822876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).