[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)azanium

C17H22N5O+ — CID 163711068

IUPAC[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)azanium
SMILESCC1CCN(C(=O)CC#N)CC1[NH+](C)c1ccnc2[nH]ccc12
InChIInChI=1S/C17H21N5O/c1-12-6-10-22(16(23)3-7-18)11-15(12)21(2)14-5-9-20-17-13(14)4-8-19-17/h4-5,8-9,12,15H,3,6,10-11H2,1-2H3,(H,19,20)/p+1
InChIKeyKJGLGTRCDLVIRY-UHFFFAOYSA-O
MW312.40 g/mol
LogP0.86
Rot. Bonds3

About [1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)azanium

[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)azanium (PubChem CID 163711068) has the molecular formula C17H22N5O+ and a molecular weight of 312.40 g/mol. Its IUPAC name is [1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)azanium.

Molecular Properties

Compound Name[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)azanium
PubChem CID163711068
Molecular FormulaC17H22N5O+
Molecular Weight312.40 g/mol
Exact Mass312.18
IUPAC Name[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)azanium
SMILESCC1CCN(C(=O)CC#N)CC1[NH+](C)c1ccnc2[nH]ccc12
InChIInChI=1S/C17H21N5O/c1-12-6-10-22(16(23)3-7-18)11-15(12)21(2)14-5-9-20-17-13(14)4-8-19-17/h4-5,8-9,12,15H,3,6,10-11H2,1-2H3,(H,19,20)/p+1
InChIKeyKJGLGTRCDLVIRY-UHFFFAOYSA-O
XLogP0.86
TPSA77.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methane;3-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 159108542
3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]propanenitrile
CID 175807836
4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 166943269
N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine oxide
CID 134786206
methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595526
methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595580
3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537158
propan-2-yl 4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595579
3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537185
ethyl 4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595504
3-[4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 158802221
4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 138595547

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)azanium?
The IUPAC name of [1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)azanium (CID 163711068) is [1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)azanium.
What is the SMILES notation for [1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)azanium?
The canonical SMILES for [1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)azanium is CC1CCN(C(=O)CC#N)CC1[NH+](C)c1ccnc2[nH]ccc12.
What is the InChIKey of [1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)azanium?
The InChIKey is KJGLGTRCDLVIRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N5O/c1-12-6-10-22(16(23)3-7-18)11-15(12)21(2)14-5-9-20-17-13(14)4-8-19-17/h4-5,8-9,12,15H,3,6,10-11H2,1-2H3,(H,19,20)/p+1.
What are the key properties of [1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)azanium?
[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)azanium has a molecular weight of 312.40 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)azanium is sourced from PubChem (CID 163711068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).