3-[[[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]amino]methyl]but-3-en-2-one

C21H22N4O2 — CID 129093812

IUPAC3-[[[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]amino]methyl]but-3-en-2-one
SMILESC=C(CNC1CCC=C(c2ccnc3[nH]cc(-c4cnco4)c23)C1)C(C)=O
InChIInChI=1S/C21H22N4O2/c1-13(14(2)26)9-24-16-5-3-4-15(8-16)17-6-7-23-21-20(17)18(10-25-21)19-11-22-12-27-19/h4,6-7,10-12,16,24H,1,3,5,8-9H2,2H3,(H,23,25)
InChIKeyKPSBOCGZCIBEBH-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.89
Rot. Bonds6

About 3-[[[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]amino]methyl]but-3-en-2-one

3-[[[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]amino]methyl]but-3-en-2-one (PubChem CID 129093812) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[[[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]amino]methyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[[[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]amino]methyl]but-3-en-2-one
PubChem CID129093812
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-[[[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]amino]methyl]but-3-en-2-one
SMILESC=C(CNC1CCC=C(c2ccnc3[nH]cc(-c4cnco4)c23)C1)C(C)=O
InChIInChI=1S/C21H22N4O2/c1-13(14(2)26)9-24-16-5-3-4-15(8-16)17-6-7-23-21-20(17)18(10-25-21)19-11-22-12-27-19/h4,6-7,10-12,16,24H,1,3,5,8-9H2,2H3,(H,23,25)
InChIKeyKPSBOCGZCIBEBH-UHFFFAOYSA-N
XLogP3.89
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]amino]methyl]but-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]amino]methyl]but-3-en-2-one?
The IUPAC name of 3-[[[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]amino]methyl]but-3-en-2-one (CID 129093812) is 3-[[[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]amino]methyl]but-3-en-2-one.
What is the SMILES notation for 3-[[[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]amino]methyl]but-3-en-2-one?
The canonical SMILES for 3-[[[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]amino]methyl]but-3-en-2-one is C=C(CNC1CCC=C(c2ccnc3[nH]cc(-c4cnco4)c23)C1)C(C)=O.
What is the InChIKey of 3-[[[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]amino]methyl]but-3-en-2-one?
The InChIKey is KPSBOCGZCIBEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-13(14(2)26)9-24-16-5-3-4-15(8-16)17-6-7-23-21-20(17)18(10-25-21)19-11-22-12-27-19/h4,6-7,10-12,16,24H,1,3,5,8-9H2,2H3,(H,23,25).
What are the key properties of 3-[[[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]amino]methyl]but-3-en-2-one?
3-[[[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]amino]methyl]but-3-en-2-one has a molecular weight of 362.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]amino]methyl]but-3-en-2-one is sourced from PubChem (CID 129093812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).