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

C18H22N4O4 — CID 29148201

IUPACmethyl (2S)-2-[[(4S)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C18H22N4O4/c1-11(17(23)26-3)21-18(24)22-8-7-14-15(20-10-19-14)16(22)12-5-4-6-13(9-12)25-2/h4-6,9-11,16H,7-8H2,1-3H3,(H,19,20)(H,21,24)/t11-,16-/m0/s1
InChIKeyLOTQOMOEKPMTDI-ZBEGNZNMSA-N
MW358.40 g/mol
LogP1.64
Rot. Bonds4

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

methyl (2S)-2-[[(4S)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate (PubChem CID 29148201) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is methyl (2S)-2-[[(4S)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(4S)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
PubChem CID29148201
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Namemethyl (2S)-2-[[(4S)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C18H22N4O4/c1-11(17(23)26-3)21-18(24)22-8-7-14-15(20-10-19-14)16(22)12-5-4-6-13(9-12)25-2/h4-6,9-11,16H,7-8H2,1-3H3,(H,19,20)(H,21,24)/t11-,16-/m0/s1
InChIKeyLOTQOMOEKPMTDI-ZBEGNZNMSA-N
XLogP1.64
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate
CID 29147950
methyl (2R,3S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 124839763
methyl 2-[(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)amino]propanoate
CID 45370927
methyl 4-[[4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate
CID 42649054
methyl 2-[[4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 42648836
methyl (2S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
CID 29128103
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 (2R,3S)-2-[[(4R)-4-(3-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 124839762
dimethyl (2R)-2-[[(4S)-4-(3-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 51815800
methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate
CID 29129939
dimethyl 2-[[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 45370181
dimethyl (2R)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 51808916

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(4S)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(4S)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate (CID 29148201) is methyl (2S)-2-[[(4S)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(4S)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(4S)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cccc(OC)c1.
What is the InChIKey of methyl (2S)-2-[[(4S)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate?
The InChIKey is LOTQOMOEKPMTDI-ZBEGNZNMSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-11(17(23)26-3)21-18(24)22-8-7-14-15(20-10-19-14)16(22)12-5-4-6-13(9-12)25-2/h4-6,9-11,16H,7-8H2,1-3H3,(H,19,20)(H,21,24)/t11-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[[(4S)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate?
methyl (2S)-2-[[(4S)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate has a molecular weight of 358.40 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(4S)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate is sourced from PubChem (CID 29148201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).