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

C19H21ClN4O5 — CID 45371141

IUPACdimethyl 2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
SMILESCOC(=O)CC(NC(=O)N1CCc2[nH]cnc2C1c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C19H21ClN4O5/c1-28-15(25)9-14(18(26)29-2)23-19(27)24-8-7-13-16(22-10-21-13)17(24)11-3-5-12(20)6-4-11/h3-6,10,14,17H,7-9H2,1-2H3,(H,21,22)(H,23,27)
InChIKeyVFQWHHMXURUIIF-UHFFFAOYSA-N
MW420.85 g/mol
LogP1.82
Rot. Bonds5

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

dimethyl 2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate (PubChem CID 45371141) has the molecular formula C19H21ClN4O5 and a molecular weight of 420.85 g/mol. Its IUPAC name is dimethyl 2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
PubChem CID45371141
Molecular FormulaC19H21ClN4O5
Molecular Weight420.85 g/mol
Exact Mass420.12
IUPAC Namedimethyl 2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
SMILESCOC(=O)CC(NC(=O)N1CCc2[nH]cnc2C1c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C19H21ClN4O5/c1-28-15(25)9-14(18(26)29-2)23-19(27)24-8-7-13-16(22-10-21-13)17(24)11-3-5-12(20)6-4-11/h3-6,10,14,17H,7-9H2,1-2H3,(H,21,22)(H,23,27)
InChIKeyVFQWHHMXURUIIF-UHFFFAOYSA-N
XLogP1.82
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze dimethyl 2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate?
The IUPAC name of dimethyl 2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate (CID 45371141) is dimethyl 2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate.
What is the SMILES notation for dimethyl 2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate?
The canonical SMILES for dimethyl 2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate is COC(=O)CC(NC(=O)N1CCc2[nH]cnc2C1c1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate?
The InChIKey is VFQWHHMXURUIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O5/c1-28-15(25)9-14(18(26)29-2)23-19(27)24-8-7-13-16(22-10-21-13)17(24)11-3-5-12(20)6-4-11/h3-6,10,14,17H,7-9H2,1-2H3,(H,21,22)(H,23,27).
What are the key properties of dimethyl 2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate?
dimethyl 2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate has a molecular weight of 420.85 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate is sourced from PubChem (CID 45371141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).