ethyl 2-[[4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate

C27H30N4O4 — CID 11583706

IUPACethyl 2-[[4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1CN1CCC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)CC1
InChIInChI=1S/C27H30N4O4/c1-2-33-27(32)20-13-19(20)15-31-11-8-17(9-12-31)26-29-24(25(30-26)21-5-3-4-10-28-21)18-6-7-22-23(14-18)35-16-34-22/h3-7,10,14,17,19-20H,2,8-9,11-13,15-16H2,1H3,(H,29,30)
InChIKeyUDYZIFHYNMPZCV-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.25
Rot. Bonds7

About ethyl 2-[[4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate

ethyl 2-[[4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 11583706) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is ethyl 2-[[4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
PubChem CID11583706
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Nameethyl 2-[[4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1CN1CCC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)CC1
InChIInChI=1S/C27H30N4O4/c1-2-33-27(32)20-13-19(20)15-31-11-8-17(9-12-31)26-29-24(25(30-26)21-5-3-4-10-28-21)18-6-7-22-23(14-18)35-16-34-22/h3-7,10,14,17,19-20H,2,8-9,11-13,15-16H2,1H3,(H,29,30)
InChIKeyUDYZIFHYNMPZCV-UHFFFAOYSA-N
XLogP4.25
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[[4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate (CID 11583706) is ethyl 2-[[4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[[4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1CN1CCC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)CC1.
What is the InChIKey of ethyl 2-[[4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate?
The InChIKey is UDYZIFHYNMPZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-2-33-27(32)20-13-19(20)15-31-11-8-17(9-12-31)26-29-24(25(30-26)21-5-3-4-10-28-21)18-6-7-22-23(14-18)35-16-34-22/h3-7,10,14,17,19-20H,2,8-9,11-13,15-16H2,1H3,(H,29,30).
What are the key properties of ethyl 2-[[4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate?
ethyl 2-[[4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 11583706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).