1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[4-[2-[[4-(2-pyrrolidin-3-ylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidin-3-yl]benzimidazole

C49H56N8O4 — CID 123310947

IUPAC1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[4-[2-[[4-(2-pyrrolidin-3-ylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidin-3-yl]benzimidazole
SMILESc1ccc2c(c1)OC(CN1CCC(n3c(C4CCNC4)nc4ccccc43)CC1)C(C1CNCC1c1nc3ccccc3n1C1CCN(Cc3cccc4c3OCO4)CC1)O2
InChIInChI=1S/C49H56N8O4/c1-3-11-40-38(9-1)52-48(32-16-21-50-26-32)56(40)34-19-24-55(25-20-34)30-45-47(61-43-14-6-5-13-42(43)60-45)36-27-51-28-37(36)49-53-39-10-2-4-12-41(39)57(49)35-17-22-54(23-18-35)29-33-8-7-15-44-46(33)59-31-58-44/h1-15,32,34-37,45,47,50-51H,16-31H2
InChIKeyIUHWXSOKROOHIS-UHFFFAOYSA-N
MW821.04 g/mol
LogP6.88
Rot. Bonds9

About 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[4-[2-[[4-(2-pyrrolidin-3-ylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidin-3-yl]benzimidazole

1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[4-[2-[[4-(2-pyrrolidin-3-ylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidin-3-yl]benzimidazole (PubChem CID 123310947) has the molecular formula C49H56N8O4 and a molecular weight of 821.04 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[4-[2-[[4-(2-pyrrolidin-3-ylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidin-3-yl]benzimidazole.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[4-[2-[[4-(2-pyrrolidin-3-ylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidin-3-yl]benzimidazole
PubChem CID123310947
Molecular FormulaC49H56N8O4
Molecular Weight821.04 g/mol
Exact Mass820.44
IUPAC Name1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[4-[2-[[4-(2-pyrrolidin-3-ylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidin-3-yl]benzimidazole
SMILESc1ccc2c(c1)OC(CN1CCC(n3c(C4CCNC4)nc4ccccc43)CC1)C(C1CNCC1c1nc3ccccc3n1C1CCN(Cc3cccc4c3OCO4)CC1)O2
InChIInChI=1S/C49H56N8O4/c1-3-11-40-38(9-1)52-48(32-16-21-50-26-32)56(40)34-19-24-55(25-20-34)30-45-47(61-43-14-6-5-13-42(43)60-45)36-27-51-28-37(36)49-53-39-10-2-4-12-41(39)57(49)35-17-22-54(23-18-35)29-33-8-7-15-44-46(33)59-31-58-44/h1-15,32,34-37,45,47,50-51H,16-31H2
InChIKeyIUHWXSOKROOHIS-UHFFFAOYSA-N
XLogP6.88
TPSA103.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.04
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[4-[2-[[4-(2-pyrrolidin-3-ylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidin-3-yl]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[4-[2-[[4-(2-pyrrolidin-3-ylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidin-3-yl]benzimidazole?
The IUPAC name of 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[4-[2-[[4-(2-pyrrolidin-3-ylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidin-3-yl]benzimidazole (CID 123310947) is 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[4-[2-[[4-(2-pyrrolidin-3-ylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidin-3-yl]benzimidazole.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[4-[2-[[4-(2-pyrrolidin-3-ylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidin-3-yl]benzimidazole?
The canonical SMILES for 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[4-[2-[[4-(2-pyrrolidin-3-ylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidin-3-yl]benzimidazole is c1ccc2c(c1)OC(CN1CCC(n3c(C4CCNC4)nc4ccccc43)CC1)C(C1CNCC1c1nc3ccccc3n1C1CCN(Cc3cccc4c3OCO4)CC1)O2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[4-[2-[[4-(2-pyrrolidin-3-ylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidin-3-yl]benzimidazole?
The InChIKey is IUHWXSOKROOHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N8O4/c1-3-11-40-38(9-1)52-48(32-16-21-50-26-32)56(40)34-19-24-55(25-20-34)30-45-47(61-43-14-6-5-13-42(43)60-45)36-27-51-28-37(36)49-53-39-10-2-4-12-41(39)57(49)35-17-22-54(23-18-35)29-33-8-7-15-44-46(33)59-31-58-44/h1-15,32,34-37,45,47,50-51H,16-31H2.
What are the key properties of 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[4-[2-[[4-(2-pyrrolidin-3-ylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidin-3-yl]benzimidazole?
1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[4-[2-[[4-(2-pyrrolidin-3-ylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidin-3-yl]benzimidazole has a molecular weight of 821.04 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[4-[2-[[4-(2-pyrrolidin-3-ylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidin-3-yl]benzimidazole is sourced from PubChem (CID 123310947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).