[1-(furan-2-ylmethyl)benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone

C40H44N4O6 — CID 10168749

IUPAC[1-(furan-2-ylmethyl)benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccco4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C40H44N4O6/c1-47-34-24-29(25-35(48-2)37(34)49-3)39(46)43-22-18-40(27-43,30-10-5-4-6-11-30)17-21-42-19-15-28(16-20-42)36(45)38-41-32-13-7-8-14-33(32)44(38)26-31-12-9-23-50-31/h4-14,23-25,28H,15-22,26-27H2,1-3H3
InChIKeySBMCXVUSNRZQAG-UHFFFAOYSA-N
MW676.81 g/mol
LogP6.47
Rot. Bonds12

About [1-(furan-2-ylmethyl)benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone

[1-(furan-2-ylmethyl)benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone (PubChem CID 10168749) has the molecular formula C40H44N4O6 and a molecular weight of 676.81 g/mol. Its IUPAC name is [1-(furan-2-ylmethyl)benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[1-(furan-2-ylmethyl)benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
PubChem CID10168749
Molecular FormulaC40H44N4O6
Molecular Weight676.81 g/mol
Exact Mass676.33
IUPAC Name[1-(furan-2-ylmethyl)benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccco4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C40H44N4O6/c1-47-34-24-29(25-35(48-2)37(34)49-3)39(46)43-22-18-40(27-43,30-10-5-4-6-11-30)17-21-42-19-15-28(16-20-42)36(45)38-41-32-13-7-8-14-33(32)44(38)26-31-12-9-23-50-31/h4-14,23-25,28H,15-22,26-27H2,1-3H3
InChIKeySBMCXVUSNRZQAG-UHFFFAOYSA-N
XLogP6.47
TPSA99.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.81
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-(furan-2-ylmethyl)benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?
The IUPAC name of [1-(furan-2-ylmethyl)benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone (CID 10168749) is [1-(furan-2-ylmethyl)benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone.
What is the SMILES notation for [1-(furan-2-ylmethyl)benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?
The canonical SMILES for [1-(furan-2-ylmethyl)benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone is COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccco4)CC3)(c3ccccc3)C2)cc(OC)c1OC.
What is the InChIKey of [1-(furan-2-ylmethyl)benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?
The InChIKey is SBMCXVUSNRZQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O6/c1-47-34-24-29(25-35(48-2)37(34)49-3)39(46)43-22-18-40(27-43,30-10-5-4-6-11-30)17-21-42-19-15-28(16-20-42)36(45)38-41-32-13-7-8-14-33(32)44(38)26-31-12-9-23-50-31/h4-14,23-25,28H,15-22,26-27H2,1-3H3.
What are the key properties of [1-(furan-2-ylmethyl)benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?
[1-(furan-2-ylmethyl)benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone has a molecular weight of 676.81 g/mol, XLogP of 6.47, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(furan-2-ylmethyl)benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 10168749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).