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

C42H48N4O7 — CID 15542869

IUPAC[1-[2-(furan-2-ylmethoxy)ethyl]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)c4nc5ccccc5n4CCOCc4ccco4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C42H48N4O7/c1-49-36-26-31(27-37(50-2)39(36)51-3)41(48)45-22-18-42(29-45,32-10-5-4-6-11-32)17-21-44-19-15-30(16-20-44)38(47)40-43-34-13-7-8-14-35(34)46(40)23-25-52-28-33-12-9-24-53-33/h4-14,24,26-27,30H,15-23,25,28-29H2,1-3H3
InChIKeyCGNVNXXLENQGRB-UHFFFAOYSA-N
MW720.87 g/mol
LogP6.64
Rot. Bonds15

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

[1-[2-(furan-2-ylmethoxy)ethyl]benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone (PubChem CID 15542869) has the molecular formula C42H48N4O7 and a molecular weight of 720.87 g/mol. Its IUPAC name is [1-[2-(furan-2-ylmethoxy)ethyl]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-[2-(furan-2-ylmethoxy)ethyl]benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
PubChem CID15542869
Molecular FormulaC42H48N4O7
Molecular Weight720.87 g/mol
Exact Mass720.35
IUPAC Name[1-[2-(furan-2-ylmethoxy)ethyl]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)c4nc5ccccc5n4CCOCc4ccco4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C42H48N4O7/c1-49-36-26-31(27-37(50-2)39(36)51-3)41(48)45-22-18-42(29-45,32-10-5-4-6-11-32)17-21-44-19-15-30(16-20-44)38(47)40-43-34-13-7-8-14-35(34)46(40)23-25-52-28-33-12-9-24-53-33/h4-14,24,26-27,30H,15-23,25,28-29H2,1-3H3
InChIKeyCGNVNXXLENQGRB-UHFFFAOYSA-N
XLogP6.64
TPSA108.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(furan-2-ylmethoxy)ethyl]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-[2-(furan-2-ylmethoxy)ethyl]benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone (CID 15542869) is [1-[2-(furan-2-ylmethoxy)ethyl]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-[2-(furan-2-ylmethoxy)ethyl]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-[2-(furan-2-ylmethoxy)ethyl]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)c4nc5ccccc5n4CCOCc4ccco4)CC3)(c3ccccc3)C2)cc(OC)c1OC.
What is the InChIKey of [1-[2-(furan-2-ylmethoxy)ethyl]benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?
The InChIKey is CGNVNXXLENQGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O7/c1-49-36-26-31(27-37(50-2)39(36)51-3)41(48)45-22-18-42(29-45,32-10-5-4-6-11-32)17-21-44-19-15-30(16-20-44)38(47)40-43-34-13-7-8-14-35(34)46(40)23-25-52-28-33-12-9-24-53-33/h4-14,24,26-27,30H,15-23,25,28-29H2,1-3H3.
What are the key properties of [1-[2-(furan-2-ylmethoxy)ethyl]benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?
[1-[2-(furan-2-ylmethoxy)ethyl]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 720.87 g/mol, XLogP of 6.64, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(furan-2-ylmethoxy)ethyl]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 15542869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).