2-(4-acetamidophenyl)-3-(4-cyanophenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]butanediamide

C67H60N14O3 — CID 88574281

IUPAC2-(4-acetamidophenyl)-3-(4-cyanophenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]butanediamide
SMILESCC(=O)Nc1ccc(C(C(=O)Nc2ccc(-c3ccc4ncc(N5CCN(Cc6cccnc6)CC5)nc4c3)cc2)C(C(=O)Nc2ccc(-c3ccc4ncc(N5CCN(Cc6cccnc6)CC5)nc4c3)cc2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C67H60N14O3/c1-45(82)73-55-22-14-52(15-23-55)65(67(84)75-57-20-12-50(13-21-57)54-17-25-59-61(37-54)77-63(42-72-59)81-34-30-79(31-35-81)44-48-5-3-27-70-40-48)64(51-8-6-46(38-68)7-9-51)66(83)74-56-18-10-49(11-19-56)53-16-24-58-60(36-53)76-62(41-71-58)80-32-28-78(29-33-80)43-47-4-2-26-69-39-47/h2-27,36-37,39-42,64-65H,28-35,43-44H2,1H3,(H,73,82)(H,74,83)(H,75,84)
InChIKeySZTWTTDMLQXWQK-UHFFFAOYSA-N
MW1109.31 g/mol
LogP10.32
Rot. Bonds16

About 2-(4-acetamidophenyl)-3-(4-cyanophenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]butanediamide

2-(4-acetamidophenyl)-3-(4-cyanophenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]butanediamide (PubChem CID 88574281) has the molecular formula C67H60N14O3 and a molecular weight of 1109.31 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)-3-(4-cyanophenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]butanediamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)-3-(4-cyanophenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]butanediamide
PubChem CID88574281
Molecular FormulaC67H60N14O3
Molecular Weight1109.31 g/mol
Exact Mass1108.50
IUPAC Name2-(4-acetamidophenyl)-3-(4-cyanophenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]butanediamide
SMILESCC(=O)Nc1ccc(C(C(=O)Nc2ccc(-c3ccc4ncc(N5CCN(Cc6cccnc6)CC5)nc4c3)cc2)C(C(=O)Nc2ccc(-c3ccc4ncc(N5CCN(Cc6cccnc6)CC5)nc4c3)cc2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C67H60N14O3/c1-45(82)73-55-22-14-52(15-23-55)65(67(84)75-57-20-12-50(13-21-57)54-17-25-59-61(37-54)77-63(42-72-59)81-34-30-79(31-35-81)44-48-5-3-27-70-40-48)64(51-8-6-46(38-68)7-9-51)66(83)74-56-18-10-49(11-19-56)53-16-24-58-60(36-53)76-62(41-71-58)80-32-28-78(29-33-80)43-47-4-2-26-69-39-47/h2-27,36-37,39-42,64-65H,28-35,43-44H2,1H3,(H,73,82)(H,74,83)(H,75,84)
InChIKeySZTWTTDMLQXWQK-UHFFFAOYSA-N
XLogP10.32
TPSA201.39 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.31
LogP ≤ 510.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)-3-(4-cyanophenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]butanediamide?
The IUPAC name of 2-(4-acetamidophenyl)-3-(4-cyanophenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]butanediamide (CID 88574281) is 2-(4-acetamidophenyl)-3-(4-cyanophenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]butanediamide.
What is the SMILES notation for 2-(4-acetamidophenyl)-3-(4-cyanophenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]butanediamide?
The canonical SMILES for 2-(4-acetamidophenyl)-3-(4-cyanophenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]butanediamide is CC(=O)Nc1ccc(C(C(=O)Nc2ccc(-c3ccc4ncc(N5CCN(Cc6cccnc6)CC5)nc4c3)cc2)C(C(=O)Nc2ccc(-c3ccc4ncc(N5CCN(Cc6cccnc6)CC5)nc4c3)cc2)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)-3-(4-cyanophenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]butanediamide?
The InChIKey is SZTWTTDMLQXWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H60N14O3/c1-45(82)73-55-22-14-52(15-23-55)65(67(84)75-57-20-12-50(13-21-57)54-17-25-59-61(37-54)77-63(42-72-59)81-34-30-79(31-35-81)44-48-5-3-27-70-40-48)64(51-8-6-46(38-68)7-9-51)66(83)74-56-18-10-49(11-19-56)53-16-24-58-60(36-53)76-62(41-71-58)80-32-28-78(29-33-80)43-47-4-2-26-69-39-47/h2-27,36-37,39-42,64-65H,28-35,43-44H2,1H3,(H,73,82)(H,74,83)(H,75,84).
What are the key properties of 2-(4-acetamidophenyl)-3-(4-cyanophenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]butanediamide?
2-(4-acetamidophenyl)-3-(4-cyanophenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]butanediamide has a molecular weight of 1109.31 g/mol, XLogP of 10.32, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)-3-(4-cyanophenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]butanediamide is sourced from PubChem (CID 88574281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).