methyl 2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate

C22H20N4O5 — CID 42648854

IUPACmethyl 2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCc2[nH]cnc2C1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N4O5/c1-29-21(27)14-4-2-3-5-15(14)25-22(28)26-9-8-16-19(24-11-23-16)20(26)13-6-7-17-18(10-13)31-12-30-17/h2-7,10-11,20H,8-9,12H2,1H3,(H,23,24)(H,25,28)
InChIKeyUSHUQKBPTDIIBN-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.10
Rot. Bonds3

About methyl 2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate

methyl 2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (PubChem CID 42648854) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is methyl 2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
PubChem CID42648854
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Namemethyl 2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCc2[nH]cnc2C1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N4O5/c1-29-21(27)14-4-2-3-5-15(14)25-22(28)26-9-8-16-19(24-11-23-16)20(26)13-6-7-17-18(10-13)31-12-30-17/h2-7,10-11,20H,8-9,12H2,1H3,(H,23,24)(H,25,28)
InChIKeyUSHUQKBPTDIIBN-UHFFFAOYSA-N
XLogP3.10
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (CID 42648854) is methyl 2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCc2[nH]cnc2C1c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The InChIKey is USHUQKBPTDIIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-29-21(27)14-4-2-3-5-15(14)25-22(28)26-9-8-16-19(24-11-23-16)20(26)13-6-7-17-18(10-13)31-12-30-17/h2-7,10-11,20H,8-9,12H2,1H3,(H,23,24)(H,25,28).
What are the key properties of methyl 2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
methyl 2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate has a molecular weight of 420.43 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 42648854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).