dimethyl (2S)-2-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate

C20H24N4O6 — CID 39378117

IUPACdimethyl (2S)-2-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccccc1OC)C(=O)OC
InChIInChI=1S/C20H24N4O6/c1-28-15-7-5-4-6-12(15)18-17-13(21-11-22-17)8-9-24(18)20(27)23-14(19(26)30-3)10-16(25)29-2/h4-7,11,14,18H,8-10H2,1-3H3,(H,21,22)(H,23,27)/t14-,18+/m0/s1
InChIKeyROCSHYCZQWOUAG-KBXCAEBGSA-N
MW416.43 g/mol
LogP1.18
Rot. Bonds6

About dimethyl (2S)-2-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate

dimethyl (2S)-2-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate (PubChem CID 39378117) has the molecular formula C20H24N4O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is dimethyl (2S)-2-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
PubChem CID39378117
Molecular FormulaC20H24N4O6
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Namedimethyl (2S)-2-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccccc1OC)C(=O)OC
InChIInChI=1S/C20H24N4O6/c1-28-15-7-5-4-6-12(15)18-17-13(21-11-22-17)8-9-24(18)20(27)23-14(19(26)30-3)10-16(25)29-2/h4-7,11,14,18H,8-10H2,1-3H3,(H,21,22)(H,23,27)/t14-,18+/m0/s1
InChIKeyROCSHYCZQWOUAG-KBXCAEBGSA-N
XLogP1.18
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl (2S)-2-[[(4S)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 39038841
dimethyl (2S)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 39034920
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-(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
dimethyl (2R)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 51808916
methyl (2R)-2-[[(4R)-4-(2,3-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate
CID 51829887
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)-3-methyl-2-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate
CID 29134547
methyl (2R)-2-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate
CID 51809001
methyl (2R)-2-[[(4R)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate
CID 51809003
dimethyl (2R)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 51808811

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate (CID 39378117) is dimethyl (2S)-2-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate is COC(=O)C[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccccc1OC)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate?
The InChIKey is ROCSHYCZQWOUAG-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H24N4O6/c1-28-15-7-5-4-6-12(15)18-17-13(21-11-22-17)8-9-24(18)20(27)23-14(19(26)30-3)10-16(25)29-2/h4-7,11,14,18H,8-10H2,1-3H3,(H,21,22)(H,23,27)/t14-,18+/m0/s1.
What are the key properties of dimethyl (2S)-2-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate?
dimethyl (2S)-2-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate has a molecular weight of 416.43 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate is sourced from PubChem (CID 39378117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).