benzyl (3R)-3-[[5-(ethanimidoylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

C23H26N6O3 — CID 155634536

IUPACbenzyl (3R)-3-[[5-(ethanimidoylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
SMILES[H]/N=C(\C)NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H26N6O3/c1-15(24)27-22(30)19-12-26-21-18(9-10-25-21)20(19)28-17-8-5-11-29(13-17)23(31)32-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H2,24,27,30)(H2,25,26,28)/t17-/m1/s1
InChIKeyRXFDDIVSYATZJO-QGZVFWFLSA-N
MW434.50 g/mol
LogP3.50
Rot. Bonds5

About benzyl (3R)-3-[[5-(ethanimidoylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

benzyl (3R)-3-[[5-(ethanimidoylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 155634536) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is benzyl (3R)-3-[[5-(ethanimidoylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[[5-(ethanimidoylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID155634536
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Namebenzyl (3R)-3-[[5-(ethanimidoylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
SMILES[H]/N=C(\C)NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H26N6O3/c1-15(24)27-22(30)19-12-26-21-18(9-10-25-21)20(19)28-17-8-5-11-29(13-17)23(31)32-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H2,24,27,30)(H2,25,26,28)/t17-/m1/s1
InChIKeyRXFDDIVSYATZJO-QGZVFWFLSA-N
XLogP3.50
TPSA123.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl (3R)-3-[[5-(ethanimidoylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 138595466
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 4-[(4-methoxycarbonylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67278387
benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504
methyl 4-[[1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595352
4-[(1-benzylpiperidin-4-yl)amino]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 142753452
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
1-methyl-5-[[[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]methyl]pyrazole-4-carboxylic acid
CID 138622001
benzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 68900587
benzyl 3-(2-aminoethylamino)piperidine-1-carboxylate;dihydrochloride
CID 68753675
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[5-(ethanimidoylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[[5-(ethanimidoylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (CID 155634536) is benzyl (3R)-3-[[5-(ethanimidoylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[[5-(ethanimidoylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[[5-(ethanimidoylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is [H]/N=C(\C)NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3R)-3-[[5-(ethanimidoylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is RXFDDIVSYATZJO-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-15(24)27-22(30)19-12-26-21-18(9-10-25-21)20(19)28-17-8-5-11-29(13-17)23(31)32-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H2,24,27,30)(H2,25,26,28)/t17-/m1/s1.
What are the key properties of benzyl (3R)-3-[[5-(ethanimidoylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
benzyl (3R)-3-[[5-(ethanimidoylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[[5-(ethanimidoylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 155634536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).