benzyl (2S)-2-[3-[4-[(2S)-3-ethoxy-3-oxo-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate

C39H43N5O5 — CID 90739291

IUPACbenzyl (2S)-2-[3-[4-[(2S)-3-ethoxy-3-oxo-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)[C@H](Cc1ccc(-n2c([C@@H]3CCCCN3C(=O)OCc3ccccc3)nc3cccnc32)cc1)/N=C1\CC(=O)C12CCCCC2
InChIInChI=1S/C39H43N5O5/c1-2-48-37(46)31(41-33-25-34(45)39(33)20-8-4-9-21-39)24-27-16-18-29(19-17-27)44-35-30(14-11-22-40-35)42-36(44)32-15-7-10-23-43(32)38(47)49-26-28-12-5-3-6-13-28/h3,5-6,11-14,16-19,22,31-32H,2,4,7-10,15,20-21,23-26H2,1H3/b41-33+/t31-,32-/m0/s1
InChIKeyVYCDLRYWGOVCOG-YEVQDDONSA-N
MW661.80 g/mol
LogP7.12
Rot. Bonds9

About benzyl (2S)-2-[3-[4-[(2S)-3-ethoxy-3-oxo-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate

benzyl (2S)-2-[3-[4-[(2S)-3-ethoxy-3-oxo-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 90739291) has the molecular formula C39H43N5O5 and a molecular weight of 661.80 g/mol. Its IUPAC name is benzyl (2S)-2-[3-[4-[(2S)-3-ethoxy-3-oxo-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[3-[4-[(2S)-3-ethoxy-3-oxo-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID90739291
Molecular FormulaC39H43N5O5
Molecular Weight661.80 g/mol
Exact Mass661.33
IUPAC Namebenzyl (2S)-2-[3-[4-[(2S)-3-ethoxy-3-oxo-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)[C@H](Cc1ccc(-n2c([C@@H]3CCCCN3C(=O)OCc3ccccc3)nc3cccnc32)cc1)/N=C1\CC(=O)C12CCCCC2
InChIInChI=1S/C39H43N5O5/c1-2-48-37(46)31(41-33-25-34(45)39(33)20-8-4-9-21-39)24-27-16-18-29(19-17-27)44-35-30(14-11-22-40-35)42-36(44)32-15-7-10-23-43(32)38(47)49-26-28-12-5-3-6-13-28/h3,5-6,11-14,16-19,22,31-32H,2,4,7-10,15,20-21,23-26H2,1H3/b41-33+/t31-,32-/m0/s1
InChIKeyVYCDLRYWGOVCOG-YEVQDDONSA-N
XLogP7.12
TPSA115.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[3-[4-[(2S)-3-ethoxy-3-oxo-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propyl]phenyl]imidazo[4,5-b]pyridin-2-yl]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

benzyl (2S)-2-[3-[4-[(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-ethoxy-3-oxopropyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate
CID 25066635
benzyl (2S)-2-[(2-acetylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxylate
CID 97170831
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl 2-(2-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541489
benzyl (3R)-3-(2-acetylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 97170825
benzyl 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate
CID 71646548
benzyl 2-(2-cyclohexylsulfanyl-3-pyridinyl)piperidine-1-carboxylate
CID 102542185
benzyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 130205460
benzyl 2-[6-(methylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 102539733
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
N-cycloheptyl-3-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]propanamide
CID 20916237
benzyl 2-(2-anilino-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102540544

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[3-[4-[(2S)-3-ethoxy-3-oxo-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[3-[4-[(2S)-3-ethoxy-3-oxo-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate (CID 90739291) is benzyl (2S)-2-[3-[4-[(2S)-3-ethoxy-3-oxo-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[3-[4-[(2S)-3-ethoxy-3-oxo-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[3-[4-[(2S)-3-ethoxy-3-oxo-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate is CCOC(=O)[C@H](Cc1ccc(-n2c([C@@H]3CCCCN3C(=O)OCc3ccccc3)nc3cccnc32)cc1)/N=C1\CC(=O)C12CCCCC2.
What is the InChIKey of benzyl (2S)-2-[3-[4-[(2S)-3-ethoxy-3-oxo-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is VYCDLRYWGOVCOG-YEVQDDONSA-N. The full InChI is InChI=1S/C39H43N5O5/c1-2-48-37(46)31(41-33-25-34(45)39(33)20-8-4-9-21-39)24-27-16-18-29(19-17-27)44-35-30(14-11-22-40-35)42-36(44)32-15-7-10-23-43(32)38(47)49-26-28-12-5-3-6-13-28/h3,5-6,11-14,16-19,22,31-32H,2,4,7-10,15,20-21,23-26H2,1H3/b41-33+/t31-,32-/m0/s1.
What are the key properties of benzyl (2S)-2-[3-[4-[(2S)-3-ethoxy-3-oxo-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate?
benzyl (2S)-2-[3-[4-[(2S)-3-ethoxy-3-oxo-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 661.80 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[3-[4-[(2S)-3-ethoxy-3-oxo-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90739291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).