[3-(4-methoxyphenyl)-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C41H48N6O5 — CID 54015309

IUPAC[3-(4-methoxyphenyl)-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(C2(CCN3CCC(Nc4nc5ccccc5n4Cc4cccnc4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C41H48N6O5/c1-49-33-13-11-31(12-14-33)41(18-23-46(28-41)39(48)30-24-36(50-2)38(52-4)37(25-30)51-3)17-22-45-20-15-32(16-21-45)43-40-44-34-9-5-6-10-35(34)47(40)27-29-8-7-19-42-26-29/h5-14,19,24-26,32H,15-18,20-23,27-28H2,1-4H3,(H,43,44)
InChIKeyKVFIVJXMMMCSMH-UHFFFAOYSA-N
MW704.87 g/mol
LogP6.26
Rot. Bonds13

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

[3-(4-methoxyphenyl)-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 54015309) has the molecular formula C41H48N6O5 and a molecular weight of 704.87 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID54015309
Molecular FormulaC41H48N6O5
Molecular Weight704.87 g/mol
Exact Mass704.37
IUPAC Name[3-(4-methoxyphenyl)-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(C2(CCN3CCC(Nc4nc5ccccc5n4Cc4cccnc4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C41H48N6O5/c1-49-33-13-11-31(12-14-33)41(18-23-46(28-41)39(48)30-24-36(50-2)38(52-4)37(25-30)51-3)17-22-45-20-15-32(16-21-45)43-40-44-34-9-5-6-10-35(34)47(40)27-29-8-7-19-42-26-29/h5-14,19,24-26,32H,15-18,20-23,27-28H2,1-4H3,(H,43,44)
InChIKeyKVFIVJXMMMCSMH-UHFFFAOYSA-N
XLogP6.26
TPSA103.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.87
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[3-(3,4-dimethylphenyl)-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54450518
[3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-pyridin-3-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54191815
[3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54463646
[3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54233020
[3-(3,4-difluorophenyl)-3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54351624
[3-(3,4-difluorophenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54397919
[3-(3,4-diethoxyphenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 67591646
[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
CID 15542678
[3-(3,4-difluorophenyl)-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54084878
[1-[2-[3-(4-methoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone
CID 10190413
[3-phenyl-3-[2-[4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18464698
N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 54305793

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-(4-methoxyphenyl)-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 54015309) is [3-(4-methoxyphenyl)-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-(4-methoxyphenyl)-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-(4-methoxyphenyl)-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc(C2(CCN3CCC(Nc4nc5ccccc5n4Cc4cccnc4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is KVFIVJXMMMCSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N6O5/c1-49-33-13-11-31(12-14-33)41(18-23-46(28-41)39(48)30-24-36(50-2)38(52-4)37(25-30)51-3)17-22-45-20-15-32(16-21-45)43-40-44-34-9-5-6-10-35(34)47(40)27-29-8-7-19-42-26-29/h5-14,19,24-26,32H,15-18,20-23,27-28H2,1-4H3,(H,43,44).
What are the key properties of [3-(4-methoxyphenyl)-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-(4-methoxyphenyl)-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 704.87 g/mol, XLogP of 6.26, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 54015309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).