ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate

C25H32N6O3 — CID 11102652

IUPACethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1
InChIInChI=1S/C25H32N6O3/c1-3-34-24(32)21(14-18-4-6-20(26)7-5-18)29-25(33)30-12-9-19(10-13-30)16-31-17(2)28-22-15-27-11-8-23(22)31/h4-8,11,15,19,21H,3,9-10,12-14,16,26H2,1-2H3,(H,29,33)/t21-/m0/s1
InChIKeyACMSOKWYNMZLCO-NRFANRHFSA-N
MW464.57 g/mol
LogP2.92
Rot. Bonds7

About ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate

ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate (PubChem CID 11102652) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate
PubChem CID11102652
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Nameethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1
InChIInChI=1S/C25H32N6O3/c1-3-34-24(32)21(14-18-4-6-20(26)7-5-18)29-25(33)30-12-9-19(10-13-30)16-31-17(2)28-22-15-27-11-8-23(22)31/h4-8,11,15,19,21H,3,9-10,12-14,16,26H2,1-2H3,(H,29,33)/t21-/m0/s1
InChIKeyACMSOKWYNMZLCO-NRFANRHFSA-N
XLogP2.92
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate?
The IUPAC name of ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate (CID 11102652) is ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate is CCOC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1.
What is the InChIKey of ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate?
The InChIKey is ACMSOKWYNMZLCO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-3-34-24(32)21(14-18-4-6-20(26)7-5-18)29-25(33)30-12-9-19(10-13-30)16-31-17(2)28-22-15-27-11-8-23(22)31/h4-8,11,15,19,21H,3,9-10,12-14,16,26H2,1-2H3,(H,29,33)/t21-/m0/s1.
What are the key properties of ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate?
ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate has a molecular weight of 464.57 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate is sourced from PubChem (CID 11102652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).