methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoate

C28H26N4O3 — CID 118059499

IUPACmethyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1cc(-c2cn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)ccc1C
InChIInChI=1S/C28H26N4O3/c1-16-9-10-20(12-22(16)28(33)34-5)23-15-32(18(3)24-8-6-7-11-29-24)25-13-21(14-30-27(23)25)26-17(2)31-35-19(26)4/h6-15,18H,1-5H3/t18-/m0/s1
InChIKeyLJUWVLBBFKUUTR-SFHVURJKSA-N
MW466.54 g/mol
LogP6.07
Rot. Bonds5

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

methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoate (PubChem CID 118059499) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoate
PubChem CID118059499
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Namemethyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1cc(-c2cn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)ccc1C
InChIInChI=1S/C28H26N4O3/c1-16-9-10-20(12-22(16)28(33)34-5)23-15-32(18(3)24-8-6-7-11-29-24)25-13-21(14-30-27(23)25)26-17(2)31-35-19(26)4/h6-15,18H,1-5H3/t18-/m0/s1
InChIKeyLJUWVLBBFKUUTR-SFHVURJKSA-N
XLogP6.07
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

Plx-51107
CID 90448953
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280244
2-[3-[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid
CID 71225486
US10112941, Example 1
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4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]pyridine-3-carbonitrile
CID 137351045
3,5-Dimethyl-4-[1-(pyridin-2-ylmethyl)indol-6-yl]-1,2-oxazole
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US9725449, Example 224
CID 122686331
US10683290, Example 17
CID 122688389
9-benzyl-3-(dimethyl-1,2-oxazol-4-yl)-2-methoxy-7H,8H,9H-pyrrolo[2,3-c]1,5-naphthyridin-8-one
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5-[3-(6-methoxy-3-pyridinyl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one
CID 118727349
4-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 90426474
4-[1-[(4,4-Difluorocyclohexyl)methyl]-3-iodo-pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 90426571

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoate?
The IUPAC name of methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoate (CID 118059499) is methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoate is COC(=O)c1cc(-c2cn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)ccc1C.
What is the InChIKey of methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoate?
The InChIKey is LJUWVLBBFKUUTR-SFHVURJKSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-16-9-10-20(12-22(16)28(33)34-5)23-15-32(18(3)24-8-6-7-11-29-24)25-13-21(14-30-27(23)25)26-17(2)31-35-19(26)4/h6-15,18H,1-5H3/t18-/m0/s1.
What are the key properties of methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoate?
methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoate has a molecular weight of 466.54 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methylbenzoate is sourced from PubChem (CID 118059499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).