4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzamide

C26H28N4O3 — CID 135295078

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzamide
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(N)=O)cc3)cn(CC3(C)CCOCC3)c2c1
InChIInChI=1S/C26H28N4O3/c1-16-23(17(2)33-29-16)20-12-22-24(28-13-20)21(18-4-6-19(7-5-18)25(27)31)14-30(22)15-26(3)8-10-32-11-9-26/h4-7,12-14H,8-11,15H2,1-3H3,(H2,27,31)
InChIKeyKHSCNJUOGXMFBA-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.89
Rot. Bonds5

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzamide

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzamide (PubChem CID 135295078) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzamide
PubChem CID135295078
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzamide
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(N)=O)cc3)cn(CC3(C)CCOCC3)c2c1
InChIInChI=1S/C26H28N4O3/c1-16-23(17(2)33-29-16)20-12-22-24(28-13-20)21(18-4-6-19(7-5-18)25(27)31)14-30(22)15-26(3)8-10-32-11-9-26/h4-7,12-14H,8-11,15H2,1-3H3,(H2,27,31)
InChIKeyKHSCNJUOGXMFBA-UHFFFAOYSA-N
XLogP4.89
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetaldehyde
CID 135294867
5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carbonitrile
CID 118060166
2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanamide
CID 135295067
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]indol-3-yl]benzamide
CID 135294888
1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethanone
CID 130278002
N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetamide
CID 118060081
4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 118059485
2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid
CID 118059526
methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 118059458
4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile
CID 130278142
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
4-[3-[4-(difluoromethyl)phenyl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 130277967

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzamide?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzamide (CID 135295078) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzamide.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzamide?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzamide is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(N)=O)cc3)cn(CC3(C)CCOCC3)c2c1.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzamide?
The InChIKey is KHSCNJUOGXMFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-16-23(17(2)33-29-16)20-12-22-24(28-13-20)21(18-4-6-19(7-5-18)25(27)31)14-30(22)15-26(3)8-10-32-11-9-26/h4-7,12-14H,8-11,15H2,1-3H3,(H2,27,31).
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzamide?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzamide has a molecular weight of 444.54 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 135295078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).