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

C36H34Cl2N6O5 — CID 25066635

IUPACbenzyl (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
SMILESCCOC(=O)[C@H](Cc1ccc(-n2c([C@@H]3CCCCN3C(=O)OCc3ccccc3)nc3cccnc32)cc1)NC(=O)c1c(Cl)cncc1Cl
InChIInChI=1S/C36H34Cl2N6O5/c1-2-48-35(46)29(42-34(45)31-26(37)20-39-21-27(31)38)19-23-13-15-25(16-14-23)44-32-28(11-8-17-40-32)41-33(44)30-12-6-7-18-43(30)36(47)49-22-24-9-4-3-5-10-24/h3-5,8-11,13-17,20-21,29-30H,2,6-7,12,18-19,22H2,1H3,(H,42,45)/t29-,30-/m0/s1
InChIKeyKNPXSPPICALFBR-KYJUHHDHSA-N
MW701.61 g/mol
LogP6.89
Rot. Bonds10

About 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

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 (PubChem CID 25066635) has the molecular formula C36H34Cl2N6O5 and a molecular weight of 701.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID25066635
Molecular FormulaC36H34Cl2N6O5
Molecular Weight701.61 g/mol
Exact Mass700.20
IUPAC Namebenzyl (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
SMILESCCOC(=O)[C@H](Cc1ccc(-n2c([C@@H]3CCCCN3C(=O)OCc3ccccc3)nc3cccnc32)cc1)NC(=O)c1c(Cl)cncc1Cl
InChIInChI=1S/C36H34Cl2N6O5/c1-2-48-35(46)29(42-34(45)31-26(37)20-39-21-27(31)38)19-23-13-15-25(16-14-23)44-32-28(11-8-17-40-32)41-33(44)30-12-6-7-18-43(30)36(47)49-22-24-9-4-3-5-10-24/h3-5,8-11,13-17,20-21,29-30H,2,6-7,12,18-19,22H2,1H3,(H,42,45)/t29-,30-/m0/s1
InChIKeyKNPXSPPICALFBR-KYJUHHDHSA-N
XLogP6.89
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.61
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H](Cc1ccc(-n2c([C@@H]3CCCCN3C(=O)OCc3ccccc3)nc3cccnc32)cc1)NC(=O)c1c(Cl)cncc1Cl.
What is the InChIKey of 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?
The InChIKey is KNPXSPPICALFBR-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H34Cl2N6O5/c1-2-48-35(46)29(42-34(45)31-26(37)20-39-21-27(31)38)19-23-13-15-25(16-14-23)44-32-28(11-8-17-40-32)41-33(44)30-12-6-7-18-43(30)36(47)49-22-24-9-4-3-5-10-24/h3-5,8-11,13-17,20-21,29-30H,2,6-7,12,18-19,22H2,1H3,(H,42,45)/t29-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 701.61 g/mol, XLogP of 6.89, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25066635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).