1-[3-(2-benzyl-1,3-dioxol-4-yl)-3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

C45H50N4O6 — CID 70238184

IUPAC1-[3-(2-benzyl-1,3-dioxol-4-yl)-3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1cccc(CC(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccco4)CC3)(C3=COC(Cc4ccccc4)O3)C2)c1
InChIInChI=1S/C45H50N4O6/c1-32(2)54-36-13-8-12-34(26-36)27-41(50)48-24-20-45(31-48,40-30-53-42(55-40)28-33-10-4-3-5-11-33)19-23-47-21-17-35(18-22-47)43(51)44-46-38-15-6-7-16-39(38)49(44)29-37-14-9-25-52-37/h3-16,25-26,30,32,35,42H,17-24,27-29,31H2,1-2H3
InChIKeyBVLIMKIADKUDSK-UHFFFAOYSA-N
MW742.92 g/mol
LogP7.67
Rot. Bonds14

About 1-[3-(2-benzyl-1,3-dioxol-4-yl)-3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

1-[3-(2-benzyl-1,3-dioxol-4-yl)-3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (PubChem CID 70238184) has the molecular formula C45H50N4O6 and a molecular weight of 742.92 g/mol. Its IUPAC name is 1-[3-(2-benzyl-1,3-dioxol-4-yl)-3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(2-benzyl-1,3-dioxol-4-yl)-3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
PubChem CID70238184
Molecular FormulaC45H50N4O6
Molecular Weight742.92 g/mol
Exact Mass742.37
IUPAC Name1-[3-(2-benzyl-1,3-dioxol-4-yl)-3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1cccc(CC(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccco4)CC3)(C3=COC(Cc4ccccc4)O3)C2)c1
InChIInChI=1S/C45H50N4O6/c1-32(2)54-36-13-8-12-34(26-36)27-41(50)48-24-20-45(31-48,40-30-53-42(55-40)28-33-10-4-3-5-11-33)19-23-47-21-17-35(18-22-47)43(51)44-46-38-15-6-7-16-39(38)49(44)29-37-14-9-25-52-37/h3-16,25-26,30,32,35,42H,17-24,27-29,31H2,1-2H3
InChIKeyBVLIMKIADKUDSK-UHFFFAOYSA-N
XLogP7.67
TPSA99.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.92
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[3-(2-benzyl-1,3-dioxol-4-yl)-3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-benzyl-1,3-dioxol-4-yl)-3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 1-[3-(2-benzyl-1,3-dioxol-4-yl)-3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (CID 70238184) is 1-[3-(2-benzyl-1,3-dioxol-4-yl)-3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 1-[3-(2-benzyl-1,3-dioxol-4-yl)-3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 1-[3-(2-benzyl-1,3-dioxol-4-yl)-3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is CC(C)Oc1cccc(CC(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccco4)CC3)(C3=COC(Cc4ccccc4)O3)C2)c1.
What is the InChIKey of 1-[3-(2-benzyl-1,3-dioxol-4-yl)-3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The InChIKey is BVLIMKIADKUDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N4O6/c1-32(2)54-36-13-8-12-34(26-36)27-41(50)48-24-20-45(31-48,40-30-53-42(55-40)28-33-10-4-3-5-11-33)19-23-47-21-17-35(18-22-47)43(51)44-46-38-15-6-7-16-39(38)49(44)29-37-14-9-25-52-37/h3-16,25-26,30,32,35,42H,17-24,27-29,31H2,1-2H3.
What are the key properties of 1-[3-(2-benzyl-1,3-dioxol-4-yl)-3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
1-[3-(2-benzyl-1,3-dioxol-4-yl)-3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone has a molecular weight of 742.92 g/mol, XLogP of 7.67, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-benzyl-1,3-dioxol-4-yl)-3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 70238184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).