dimethyl (2S)-2-[[(4S)-4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate

C20H23ClN4O5 — CID 29127861

IUPACdimethyl (2S)-2-[[(4S)-4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccccc1Cl)C(=O)OC
InChIInChI=1S/C20H23ClN4O5/c1-29-16(26)8-7-15(19(27)30-2)24-20(28)25-10-9-14-17(23-11-22-14)18(25)12-5-3-4-6-13(12)21/h3-6,11,15,18H,7-10H2,1-2H3,(H,22,23)(H,24,28)/t15-,18-/m0/s1
InChIKeyXZFWKSYXCBREDM-YJBOKZPZSA-N
MW434.88 g/mol
LogP2.21
Rot. Bonds6

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

dimethyl (2S)-2-[[(4S)-4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate (PubChem CID 29127861) has the molecular formula C20H23ClN4O5 and a molecular weight of 434.88 g/mol. Its IUPAC name is dimethyl (2S)-2-[[(4S)-4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[(4S)-4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
PubChem CID29127861
Molecular FormulaC20H23ClN4O5
Molecular Weight434.88 g/mol
Exact Mass434.14
IUPAC Namedimethyl (2S)-2-[[(4S)-4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccccc1Cl)C(=O)OC
InChIInChI=1S/C20H23ClN4O5/c1-29-16(26)8-7-15(19(27)30-2)24-20(28)25-10-9-14-17(23-11-22-14)18(25)12-5-3-4-6-13(12)21/h3-6,11,15,18H,7-10H2,1-2H3,(H,22,23)(H,24,28)/t15-,18-/m0/s1
InChIKeyXZFWKSYXCBREDM-YJBOKZPZSA-N
XLogP2.21
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl (2S)-2-[[4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 42650838
dimethyl (2R)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 51808811
dimethyl (2S)-2-[[(4S)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 29132871
dimethyl (2S)-2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 42651678
dimethyl (2R)-2-[[(4S)-4-(3-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 51815800
dimethyl (2S)-2-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 39378117
dimethyl 2-[[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 45370181
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
methyl (2R)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate
CID 51824004
methyl (2R)-2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate
CID 51824670
dimethyl (2S)-2-[[(4S)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 39038841

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[(4S)-4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[(4S)-4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate (CID 29127861) is dimethyl (2S)-2-[[(4S)-4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[(4S)-4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[(4S)-4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate is COC(=O)CC[C@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccccc1Cl)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[(4S)-4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate?
The InChIKey is XZFWKSYXCBREDM-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H23ClN4O5/c1-29-16(26)8-7-15(19(27)30-2)24-20(28)25-10-9-14-17(23-11-22-14)18(25)12-5-3-4-6-13(12)21/h3-6,11,15,18H,7-10H2,1-2H3,(H,22,23)(H,24,28)/t15-,18-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[(4S)-4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate?
dimethyl (2S)-2-[[(4S)-4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate has a molecular weight of 434.88 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[(4S)-4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate is sourced from PubChem (CID 29127861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).