methyl (2R)-2-[[(4S)-4-(2,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate

C25H28N4O5 — CID 51841919

IUPACmethyl (2R)-2-[[(4S)-4-(2,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C25H28N4O5/c1-32-17-9-10-21(33-2)18(14-17)23-22-19(26-15-27-22)11-12-29(23)25(31)28-20(24(30)34-3)13-16-7-5-4-6-8-16/h4-10,14-15,20,23H,11-13H2,1-3H3,(H,26,27)(H,28,31)/t20-,23+/m1/s1
InChIKeyZNPILQNIRMTGFH-OFNKIYASSA-N
MW464.52 g/mol
LogP2.87
Rot. Bonds7

About methyl (2R)-2-[[(4S)-4-(2,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate

methyl (2R)-2-[[(4S)-4-(2,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate (PubChem CID 51841919) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is methyl (2R)-2-[[(4S)-4-(2,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(4S)-4-(2,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
PubChem CID51841919
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Namemethyl (2R)-2-[[(4S)-4-(2,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C25H28N4O5/c1-32-17-9-10-21(33-2)18(14-17)23-22-19(26-15-27-22)11-12-29(23)25(31)28-20(24(30)34-3)13-16-7-5-4-6-8-16/h4-10,14-15,20,23H,11-13H2,1-3H3,(H,26,27)(H,28,31)/t20-,23+/m1/s1
InChIKeyZNPILQNIRMTGFH-OFNKIYASSA-N
XLogP2.87
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[(4R)-4-(2-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
CID 29137151
methyl (2R)-2-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
CID 51837584
methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
CID 29134831
methyl (2S)-3-phenyl-2-[[(4R)-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
CID 39377768
4-[[(4R)-4-(2,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid
CID 51974677
dimethyl (2S)-2-[[(4S)-4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 29127861
dimethyl (2S)-2-[[4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 42650838
methyl (2S)-2-[[4-(2-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate
CID 42652902
methyl (2S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate
CID 29147950
dimethyl (2R)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 51808811
methyl (2S)-2-[[(4S)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
CID 29148201
dimethyl (2S)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 39034920

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(4S)-4-(2,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[(4S)-4-(2,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate (CID 51841919) is methyl (2R)-2-[[(4S)-4-(2,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(4S)-4-(2,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(4S)-4-(2,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of methyl (2R)-2-[[(4S)-4-(2,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is ZNPILQNIRMTGFH-OFNKIYASSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-32-17-9-10-21(33-2)18(14-17)23-22-19(26-15-27-22)11-12-29(23)25(31)28-20(24(30)34-3)13-16-7-5-4-6-8-16/h4-10,14-15,20,23H,11-13H2,1-3H3,(H,26,27)(H,28,31)/t20-,23+/m1/s1.
What are the key properties of methyl (2R)-2-[[(4S)-4-(2,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate?
methyl (2R)-2-[[(4S)-4-(2,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 464.52 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(4S)-4-(2,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 51841919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).