N,N'-bis[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)butanediamide

C48H68N8O5 — CID 123666434

IUPACN,N'-bis[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)butanediamide
SMILESCOC1CCC(C(CC(=O)NC2CCC(CCN3CCN(c4nccc5occc45)CC3)CC2)C(=O)NC2CCC(CCN3CCN(c4nccc5occc45)CC3)CC2)C1
InChIInChI=1S/C48H68N8O5/c1-59-39-11-6-36(32-39)42(48(58)52-38-9-4-35(5-10-38)15-21-54-24-28-56(29-25-54)47-41-17-31-61-44(41)13-19-50-47)33-45(57)51-37-7-2-34(3-8-37)14-20-53-22-26-55(27-23-53)46-40-16-30-60-43(40)12-18-49-46/h12-13,16-19,30-31,34-39,42H,2-11,14-15,20-29,32-33H2,1H3,(H,51,57)(H,52,58)
InChIKeySNFVISHVPBWXFX-UHFFFAOYSA-N
MW837.12 g/mol
LogP6.86
Rot. Bonds15

About N,N'-bis[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)butanediamide

N,N'-bis[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)butanediamide (PubChem CID 123666434) has the molecular formula C48H68N8O5 and a molecular weight of 837.12 g/mol. Its IUPAC name is N,N'-bis[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)butanediamide.

Molecular Properties

Compound NameN,N'-bis[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)butanediamide
PubChem CID123666434
Molecular FormulaC48H68N8O5
Molecular Weight837.12 g/mol
Exact Mass836.53
IUPAC NameN,N'-bis[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)butanediamide
SMILESCOC1CCC(C(CC(=O)NC2CCC(CCN3CCN(c4nccc5occc45)CC3)CC2)C(=O)NC2CCC(CCN3CCN(c4nccc5occc45)CC3)CC2)C1
InChIInChI=1S/C48H68N8O5/c1-59-39-11-6-36(32-39)42(48(58)52-38-9-4-35(5-10-38)15-21-54-24-28-56(29-25-54)47-41-17-31-61-44(41)13-19-50-47)33-45(57)51-37-7-2-34(3-8-37)14-20-53-22-26-55(27-23-53)46-40-16-30-60-43(40)12-18-49-46/h12-13,16-19,30-31,34-39,42H,2-11,14-15,20-29,32-33H2,1H3,(H,51,57)(H,52,58)
InChIKeySNFVISHVPBWXFX-UHFFFAOYSA-N
XLogP6.86
TPSA132.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.12
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

N-{trans-4-[2-(4-Furo[3,2-c]pyridin-4-yl-piperazin-1-yl)-ethyl]-cyclohexyl}-acetamide
CID 54768825
N-{trans-4-[2-(4-Furo[3,2-c]pyridin-4-yl-piperazin-1-yl)-ethyl]-cyclohexyl}-2-(trans-4-hydroxy-cyclohexyl)-acetamide
CID 54768826
N-[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-2-[(1R,3R)-3-methoxycyclopentyl]acetamide
CID 54768827
N-{trans-4-[2-(4-Furo[3,2-c]pyridin-4-yl-piperazin-1-yl)-ethyl]-cyclohexyl}-propionamide
CID 54768828
N-[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-3-methoxypropanamide
CID 54769057
N-[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-3-hydroxypropanamide
CID 54769058
N-[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-2-methoxyacetamide
CID 54769060
N-[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-2-(4-methoxycyclohexyl)acetamide
CID 54769061
N-[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-2-(oxan-4-yl)acetamide
CID 54769062
N-[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]oxane-4-carboxamide
CID 54769294
2-Ethoxy-N-{trans-4-[2-(4-furo[3,2-c]pyridin-4-yl-piperazin-1-yl)-ethyl]-cyclohexyl}-acetamide
CID 54769295
Cyclopropanecarboxylic acid {trans-4-[2-(4-furo[3,2-c]pyridin-4-yl-piperazin-1-yl)-ethyl]-cyclohexyl}-amide
CID 54769296

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)butanediamide?
The IUPAC name of N,N'-bis[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)butanediamide (CID 123666434) is N,N'-bis[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)butanediamide.
What is the SMILES notation for N,N'-bis[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)butanediamide?
The canonical SMILES for N,N'-bis[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)butanediamide is COC1CCC(C(CC(=O)NC2CCC(CCN3CCN(c4nccc5occc45)CC3)CC2)C(=O)NC2CCC(CCN3CCN(c4nccc5occc45)CC3)CC2)C1.
What is the InChIKey of N,N'-bis[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)butanediamide?
The InChIKey is SNFVISHVPBWXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N8O5/c1-59-39-11-6-36(32-39)42(48(58)52-38-9-4-35(5-10-38)15-21-54-24-28-56(29-25-54)47-41-17-31-61-44(41)13-19-50-47)33-45(57)51-37-7-2-34(3-8-37)14-20-53-22-26-55(27-23-53)46-40-16-30-60-43(40)12-18-49-46/h12-13,16-19,30-31,34-39,42H,2-11,14-15,20-29,32-33H2,1H3,(H,51,57)(H,52,58).
What are the key properties of N,N'-bis[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)butanediamide?
N,N'-bis[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)butanediamide has a molecular weight of 837.12 g/mol, XLogP of 6.86, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)butanediamide is sourced from PubChem (CID 123666434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).