1-[(3R)-3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one

C16H20N4O — CID 118116217

IUPAC1-[(3R)-3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2ccnc3[nH]cc(C)c23)C1
InChIInChI=1S/C16H20N4O/c1-3-14(21)20-8-4-5-12(10-20)19-13-6-7-17-16-15(13)11(2)9-18-16/h3,6-7,9,12H,1,4-5,8,10H2,2H3,(H2,17,18,19)/t12-/m1/s1
InChIKeyYCMJDODZECTKTK-GFCCVEGCSA-N
MW284.36 g/mol
LogP2.46
Rot. Bonds3

About 1-[(3R)-3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118116217) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[(3R)-3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID118116217
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-[(3R)-3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2ccnc3[nH]cc(C)c23)C1
InChIInChI=1S/C16H20N4O/c1-3-14(21)20-8-4-5-12(10-20)19-13-6-7-17-16-15(13)11(2)9-18-16/h3,6-7,9,12H,1,4-5,8,10H2,2H3,(H2,17,18,19)/t12-/m1/s1
InChIKeyYCMJDODZECTKTK-GFCCVEGCSA-N
XLogP2.46
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one (CID 118116217) is 1-[(3R)-3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Nc2ccnc3[nH]cc(C)c23)C1.
What is the InChIKey of 1-[(3R)-3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YCMJDODZECTKTK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N4O/c1-3-14(21)20-8-4-5-12(10-20)19-13-6-7-17-16-15(13)11(2)9-18-16/h3,6-7,9,12H,1,4-5,8,10H2,2H3,(H2,17,18,19)/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 284.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118116217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).