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

C41H45N5O5 — CID 15542879

IUPAC[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccncc4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C41H45N5O5/c1-49-35-25-31(26-36(50-2)38(35)51-3)40(48)45-24-18-41(28-45,32-9-5-4-6-10-32)17-23-44-21-15-30(16-22-44)37(47)39-43-33-11-7-8-12-34(33)46(39)27-29-13-19-42-20-14-29/h4-14,19-20,25-26,30H,15-18,21-24,27-28H2,1-3H3
InChIKeyKUAJFMGQGXJNCK-UHFFFAOYSA-N
MW687.84 g/mol
LogP6.27
Rot. Bonds12

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

[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]methanone (PubChem CID 15542879) has the molecular formula C41H45N5O5 and a molecular weight of 687.84 g/mol. Its IUPAC name is [1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]methanone.

Molecular Properties

Compound Name[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]methanone
PubChem CID15542879
Molecular FormulaC41H45N5O5
Molecular Weight687.84 g/mol
Exact Mass687.34
IUPAC Name[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccncc4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C41H45N5O5/c1-49-35-25-31(26-36(50-2)38(35)51-3)40(48)45-24-18-41(28-45,32-9-5-4-6-10-32)17-23-44-21-15-30(16-22-44)37(47)39-43-33-11-7-8-12-34(33)46(39)27-29-13-19-42-20-14-29/h4-14,19-20,25-26,30H,15-18,21-24,27-28H2,1-3H3
InChIKeyKUAJFMGQGXJNCK-UHFFFAOYSA-N
XLogP6.27
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]methanone?
The IUPAC name of [1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]methanone (CID 15542879) is [1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]methanone.
What is the SMILES notation for [1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]methanone?
The canonical SMILES for [1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]methanone is COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccncc4)CC3)(c3ccccc3)C2)cc(OC)c1OC.
What is the InChIKey of [1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]methanone?
The InChIKey is KUAJFMGQGXJNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N5O5/c1-49-35-25-31(26-36(50-2)38(35)51-3)40(48)45-24-18-41(28-45,32-9-5-4-6-10-32)17-23-44-21-15-30(16-22-44)37(47)39-43-33-11-7-8-12-34(33)46(39)27-29-13-19-42-20-14-29/h4-14,19-20,25-26,30H,15-18,21-24,27-28H2,1-3H3.
What are the key properties of [1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]methanone?
[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]methanone has a molecular weight of 687.84 g/mol, XLogP of 6.27, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]methanone is sourced from PubChem (CID 15542879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).