4-(1-benzyl-3-isocyanopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole

C20H16N4O — CID 140721848

IUPAC4-(1-benzyl-3-isocyanopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole
SMILES[C-]#[N+]c1cn(Cc2ccccc2)c2cc(-c3c(C)noc3C)cnc12
InChIInChI=1S/C20H16N4O/c1-13-19(14(2)25-23-13)16-9-18-20(22-10-16)17(21-3)12-24(18)11-15-7-5-4-6-8-15/h4-10,12H,11H2,1-2H3
InChIKeyBAFSKTOJNGPMIX-UHFFFAOYSA-N
MW328.38 g/mol
LogP4.91
Rot. Bonds3

About 4-(1-benzyl-3-isocyanopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole

4-(1-benzyl-3-isocyanopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole (PubChem CID 140721848) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is 4-(1-benzyl-3-isocyanopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-(1-benzyl-3-isocyanopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole
PubChem CID140721848
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC Name4-(1-benzyl-3-isocyanopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole
SMILES[C-]#[N+]c1cn(Cc2ccccc2)c2cc(-c3c(C)noc3C)cnc12
InChIInChI=1S/C20H16N4O/c1-13-19(14(2)25-23-13)16-9-18-20(22-10-16)17(21-3)12-24(18)11-15-7-5-4-6-8-15/h4-10,12H,11H2,1-2H3
InChIKeyBAFSKTOJNGPMIX-UHFFFAOYSA-N
XLogP4.91
TPSA48.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(1-benzylpyrazolo[4,5-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole
CID 121375892
4-(1-benzylindol-6-yl)-3,5-dimethyl-1,2-oxazole
CID 156790239
4-[3-iodo-1-(pyridazin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 118060170
1-benzyl-3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-one
CID 90234436
1-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoxalin-2-one
CID 87057244
3-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 159415791
4-[1-benzyl-2-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 121375800
1-[[1-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[4,5-b]pyridin-2-yl]amino]-2-methylpropan-2-ol
CID 121375953
4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 130278052
3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
CID 123241057
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 118060196
1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(6-methyl-3-pyridinyl)amino]pyridin-2-one
CID 90234904

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyl-3-isocyanopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-(1-benzyl-3-isocyanopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole (CID 140721848) is 4-(1-benzyl-3-isocyanopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-(1-benzyl-3-isocyanopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-(1-benzyl-3-isocyanopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole is [C-]#[N+]c1cn(Cc2ccccc2)c2cc(-c3c(C)noc3C)cnc12.
What is the InChIKey of 4-(1-benzyl-3-isocyanopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole?
The InChIKey is BAFSKTOJNGPMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O/c1-13-19(14(2)25-23-13)16-9-18-20(22-10-16)17(21-3)12-24(18)11-15-7-5-4-6-8-15/h4-10,12H,11H2,1-2H3.
What are the key properties of 4-(1-benzyl-3-isocyanopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole?
4-(1-benzyl-3-isocyanopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole has a molecular weight of 328.38 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-3-isocyanopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 140721848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).