methyl (2S)-3-phenyl-2-[[(4R)-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate

C22H23N5O3 — CID 39377768

IUPACmethyl (2S)-3-phenyl-2-[[(4R)-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@H]1c1cccnc1
InChIInChI=1S/C22H23N5O3/c1-30-21(28)18(12-15-6-3-2-4-7-15)26-22(29)27-11-9-17-19(25-14-24-17)20(27)16-8-5-10-23-13-16/h2-8,10,13-14,18,20H,9,11-12H2,1H3,(H,24,25)(H,26,29)/t18-,20+/m0/s1
InChIKeyPFWFDYWHPFKBKC-AZUAARDMSA-N
MW405.46 g/mol
LogP2.25
Rot. Bonds5

About methyl (2S)-3-phenyl-2-[[(4R)-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate

methyl (2S)-3-phenyl-2-[[(4R)-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate (PubChem CID 39377768) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[[(4R)-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[[(4R)-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
PubChem CID39377768
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Namemethyl (2S)-3-phenyl-2-[[(4R)-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@H]1c1cccnc1
InChIInChI=1S/C22H23N5O3/c1-30-21(28)18(12-15-6-3-2-4-7-15)26-22(29)27-11-9-17-19(25-14-24-17)20(27)16-8-5-10-23-13-16/h2-8,10,13-14,18,20H,9,11-12H2,1H3,(H,24,25)(H,26,29)/t18-,20+/m0/s1
InChIKeyPFWFDYWHPFKBKC-AZUAARDMSA-N
XLogP2.25
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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 2-[(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)amino]propanoate
CID 45370927
methyl (2R)-2-[[(4S)-4-(2,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
CID 51841919
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
(2S)-2-[[(4S)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoic acid
CID 51971623
(2R)-2-methoxy-2-phenyl-1-(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 138012296
methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate
CID 29129939
dimethyl (2R)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 51808916
dimethyl 2-[[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 45370181
dimethyl 2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 45371141
dimethyl (2S)-2-[[(4S)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 29132871

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[[(4R)-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate?
The IUPAC name of 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) is methyl (2S)-3-phenyl-2-[[(4R)-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[[(4R)-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[[(4R)-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@H]1c1cccnc1.
What is the InChIKey of methyl (2S)-3-phenyl-2-[[(4R)-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate?
The InChIKey is PFWFDYWHPFKBKC-AZUAARDMSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-30-21(28)18(12-15-6-3-2-4-7-15)26-22(29)27-11-9-17-19(25-14-24-17)20(27)16-8-5-10-23-13-16/h2-8,10,13-14,18,20H,9,11-12H2,1H3,(H,24,25)(H,26,29)/t18-,20+/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[[(4R)-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate?
methyl (2S)-3-phenyl-2-[[(4R)-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate has a molecular weight of 405.46 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[[(4R)-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate is sourced from PubChem (CID 39377768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).