1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride

C17H25ClN4O2 — CID 119663151

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1
InChIInChI=1S/C17H24N4O2.ClH/c18-6-2-10-23-14-4-8-21(9-5-14)16(22)11-13-12-20-17-15(13)3-1-7-19-17;/h1,3,7,12,14H,2,4-6,8-11,18H2,(H,19,20);1H
InChIKeyJEWRTSHXGXLYAK-UHFFFAOYSA-N
MW352.87 g/mol
LogP1.88
Rot. Bonds6

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride (PubChem CID 119663151) has the molecular formula C17H25ClN4O2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride
PubChem CID119663151
Molecular FormulaC17H25ClN4O2
Molecular Weight352.87 g/mol
Exact Mass352.17
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1
InChIInChI=1S/C17H24N4O2.ClH/c18-6-2-10-23-14-4-8-21(9-5-14)16(22)11-13-12-20-17-15(13)3-1-7-19-17;/h1,3,7,12,14H,2,4-6,8-11,18H2,(H,19,20);1H
InChIKeyJEWRTSHXGXLYAK-UHFFFAOYSA-N
XLogP1.88
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 166239499
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 154703711
N-(2-aminoethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119480845
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride
CID 120994990
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119662804
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 119663814
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone;hydrochloride
CID 119661510
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone;hydrochloride
CID 119662837
2-[acetyl-[(4R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]azepan-4-yl]amino]acetic acid
CID 129342694
N-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride
CID 119664601
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 53144428
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 119661511

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride (CID 119663151) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride is Cl.NCCCOC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride?
The InChIKey is JEWRTSHXGXLYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2.ClH/c18-6-2-10-23-14-4-8-21(9-5-14)16(22)11-13-12-20-17-15(13)3-1-7-19-17;/h1,3,7,12,14H,2,4-6,8-11,18H2,(H,19,20);1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride has a molecular weight of 352.87 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride is sourced from PubChem (CID 119663151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).