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

C17H18N4O5 — CID 29147283

IUPACmethyl 2-[[(4R)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N4O5/c1-24-14(22)7-18-17(23)21-5-4-11-15(20-8-19-11)16(21)10-2-3-12-13(6-10)26-9-25-12/h2-3,6,8,16H,4-5,7,9H2,1H3,(H,18,23)(H,19,20)/t16-/m1/s1
InChIKeyGDIYQIUQBDAMCC-MRXNPFEDSA-N
MW358.35 g/mol
LogP0.97
Rot. Bonds3

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

methyl 2-[[(4R)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]acetate (PubChem CID 29147283) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is methyl 2-[[(4R)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4R)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]acetate
PubChem CID29147283
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Namemethyl 2-[[(4R)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N4O5/c1-24-14(22)7-18-17(23)21-5-4-11-15(20-8-19-11)16(21)10-2-3-12-13(6-10)26-9-25-12/h2-3,6,8,16H,4-5,7,9H2,1H3,(H,18,23)(H,19,20)/t16-/m1/s1
InChIKeyGDIYQIUQBDAMCC-MRXNPFEDSA-N
XLogP0.97
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4R)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(4R)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]acetate (CID 29147283) is methyl 2-[[(4R)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(4R)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(4R)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]acetate is COC(=O)CNC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-[[(4R)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]acetate?
The InChIKey is GDIYQIUQBDAMCC-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-24-14(22)7-18-17(23)21-5-4-11-15(20-8-19-11)16(21)10-2-3-12-13(6-10)26-9-25-12/h2-3,6,8,16H,4-5,7,9H2,1H3,(H,18,23)(H,19,20)/t16-/m1/s1.
What are the key properties of methyl 2-[[(4R)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]acetate?
methyl 2-[[(4R)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]acetate has a molecular weight of 358.35 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4R)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]acetate is sourced from PubChem (CID 29147283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).