2-methoxyethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride

C16H23ClN4O3 — CID 158558177

IUPAC2-methoxyethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride
SMILESCOCCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCNC1.Cl
InChIInChI=1S/C16H22N4O3.ClH/c1-22-7-8-23-16(21)13-10-19-15-12(4-6-18-15)14(13)20-11-3-2-5-17-9-11;/h4,6,10-11,17H,2-3,5,7-9H2,1H3,(H2,18,19,20);1H/t11-;/m1./s1
InChIKeyAVCBAXRYNDPMBP-RFVHGSKJSA-N
MW354.84 g/mol
LogP1.95
Rot. Bonds6

About 2-methoxyethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride

2-methoxyethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride (PubChem CID 158558177) has the molecular formula C16H23ClN4O3 and a molecular weight of 354.84 g/mol. Its IUPAC name is 2-methoxyethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-methoxyethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride
PubChem CID158558177
Molecular FormulaC16H23ClN4O3
Molecular Weight354.84 g/mol
Exact Mass354.15
IUPAC Name2-methoxyethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride
SMILESCOCCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCNC1.Cl
InChIInChI=1S/C16H22N4O3.ClH/c1-22-7-8-23-16(21)13-10-19-15-12(4-6-18-15)14(13)20-11-3-2-5-17-9-11;/h4,6,10-11,17H,2-3,5,7-9H2,1H3,(H2,18,19,20);1H/t11-;/m1./s1
InChIKeyAVCBAXRYNDPMBP-RFVHGSKJSA-N
XLogP1.95
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride with MolForge

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Related Compounds

ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride
CID 163229869
4-(piperidin-3-ylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67518186
4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;hydrochloride
CID 138595405
4-(piperidin-3-ylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 138595531
ethyl 4-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624616
2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 158477558
2-methoxyethyl 4-[(4-hydroxy-2-methylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595535
ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624764
ethyl 4-[[(1S,3S)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67277237
ethyl 4-[[(1R,3S)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,3S)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 159835392
ethyl 4-[[(1S,3S)-3-methylcyclopentyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 159438356
5-bromo-N-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 155253895

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride?
The IUPAC name of 2-methoxyethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride (CID 158558177) is 2-methoxyethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride.
What is the SMILES notation for 2-methoxyethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride?
The canonical SMILES for 2-methoxyethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride is COCCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCNC1.Cl.
What is the InChIKey of 2-methoxyethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride?
The InChIKey is AVCBAXRYNDPMBP-RFVHGSKJSA-N. The full InChI is InChI=1S/C16H22N4O3.ClH/c1-22-7-8-23-16(21)13-10-19-15-12(4-6-18-15)14(13)20-11-3-2-5-17-9-11;/h4,6,10-11,17H,2-3,5,7-9H2,1H3,(H2,18,19,20);1H/t11-;/m1./s1.
What are the key properties of 2-methoxyethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride?
2-methoxyethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride has a molecular weight of 354.84 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride is sourced from PubChem (CID 158558177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).