N-[2-[4-[[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]tetrazolo[1,5-a]quinoxalin-7-yl]methyl]phenyl]ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide

C48H40N16O2 — CID 123770936

IUPACN-[2-[4-[[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]tetrazolo[1,5-a]quinoxalin-7-yl]methyl]phenyl]ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide
SMILESO=C(NCCc1ccc(Cc2ccc3c(c2)nc(Nc2ccc(C(=O)N4CCN(c5ccccn5)CC4)cc2)c2nnnn23)cc1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIInChI=1S/C48H40N16O2/c65-47(34-13-17-36(18-14-34)51-43-45-55-57-59-63(45)40-6-2-1-5-38(40)53-43)50-24-22-31-8-10-32(11-9-31)29-33-12-21-41-39(30-33)54-44(46-56-58-60-64(41)46)52-37-19-15-35(16-20-37)48(66)62-27-25-61(26-28-62)42-7-3-4-23-49-42/h1-21,23,30H,22,24-29H2,(H,50,65)(H,51,53)(H,52,54)
InChIKeyBWVOGAZTEISWPX-UHFFFAOYSA-N
MW872.96 g/mol
LogP6.07
Rot. Bonds12

About N-[2-[4-[[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]tetrazolo[1,5-a]quinoxalin-7-yl]methyl]phenyl]ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide

N-[2-[4-[[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]tetrazolo[1,5-a]quinoxalin-7-yl]methyl]phenyl]ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide (PubChem CID 123770936) has the molecular formula C48H40N16O2 and a molecular weight of 872.96 g/mol. Its IUPAC name is N-[2-[4-[[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]tetrazolo[1,5-a]quinoxalin-7-yl]methyl]phenyl]ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[2-[4-[[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]tetrazolo[1,5-a]quinoxalin-7-yl]methyl]phenyl]ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide
PubChem CID123770936
Molecular FormulaC48H40N16O2
Molecular Weight872.96 g/mol
Exact Mass872.35
IUPAC NameN-[2-[4-[[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]tetrazolo[1,5-a]quinoxalin-7-yl]methyl]phenyl]ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide
SMILESO=C(NCCc1ccc(Cc2ccc3c(c2)nc(Nc2ccc(C(=O)N4CCN(c5ccccn5)CC4)cc2)c2nnnn23)cc1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIInChI=1S/C48H40N16O2/c65-47(34-13-17-36(18-14-34)51-43-45-55-57-59-63(45)40-6-2-1-5-38(40)53-43)50-24-22-31-8-10-32(11-9-31)29-33-12-21-41-39(30-33)54-44(46-56-58-60-64(41)46)52-37-19-15-35(16-20-37)48(66)62-27-25-61(26-28-62)42-7-3-4-23-49-42/h1-21,23,30H,22,24-29H2,(H,50,65)(H,51,53)(H,52,54)
InChIKeyBWVOGAZTEISWPX-UHFFFAOYSA-N
XLogP6.07
TPSA201.54 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.96
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze N-[2-[4-[[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]tetrazolo[1,5-a]quinoxalin-7-yl]methyl]phenyl]ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide with MolForge

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Related Compounds

{4-[9-Phenyl-2-(quinolin-3-ylamino)-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762176
N-(4-{5-[3-(Acetylamino)phenyl]-2-(2-Aminopyridin-3-Yl)-3h-Imidazo[4,5-B]pyridin-3-Yl}benzyl)-3-Fluorobenzamide
CID 56965952
N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide
CID 146410948
2-(2,6-dioxopiperidin-3-yl)-5-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione
CID 146411074
1-[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pyridin-2-yl]urea
CID 138320049
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[5-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]-2-pyridinyl]urea
CID 155562003
N-[4-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}carbonyl)phenyl]tetrazolo[1,5-a]quinoxalin-4-amine
CID 15990022
N-(2-Phenylethyl)-4-({[1,2,3,4]tetrazolo[1,5-A]quinoxalin-4-YL}amino)benzamide
CID 15990278
N-(1-Phenylethyl)-4-({[1,2,3,4]tetrazolo[1,5-A]quinoxalin-4-YL}amino)benzamide
CID 15990289
N-{4-[4-(Pyridin-2-YL)piperazine-1-carbonyl]phenyl}-[1,2,3,4]tetrazolo[1,5-A]quinoxalin-4-amine
CID 22432629
4-tert-butyl-N-[(3R)-1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide
CID 24936376
4-({[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoyl}amino)-N-(2-pyridin-2-ylethyl)benzamide
CID 44819375

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]tetrazolo[1,5-a]quinoxalin-7-yl]methyl]phenyl]ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide?
The IUPAC name of N-[2-[4-[[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]tetrazolo[1,5-a]quinoxalin-7-yl]methyl]phenyl]ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide (CID 123770936) is N-[2-[4-[[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]tetrazolo[1,5-a]quinoxalin-7-yl]methyl]phenyl]ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide.
What is the SMILES notation for N-[2-[4-[[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]tetrazolo[1,5-a]quinoxalin-7-yl]methyl]phenyl]ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide?
The canonical SMILES for N-[2-[4-[[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]tetrazolo[1,5-a]quinoxalin-7-yl]methyl]phenyl]ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide is O=C(NCCc1ccc(Cc2ccc3c(c2)nc(Nc2ccc(C(=O)N4CCN(c5ccccn5)CC4)cc2)c2nnnn23)cc1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1.
What is the InChIKey of N-[2-[4-[[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]tetrazolo[1,5-a]quinoxalin-7-yl]methyl]phenyl]ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide?
The InChIKey is BWVOGAZTEISWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N16O2/c65-47(34-13-17-36(18-14-34)51-43-45-55-57-59-63(45)40-6-2-1-5-38(40)53-43)50-24-22-31-8-10-32(11-9-31)29-33-12-21-41-39(30-33)54-44(46-56-58-60-64(41)46)52-37-19-15-35(16-20-37)48(66)62-27-25-61(26-28-62)42-7-3-4-23-49-42/h1-21,23,30H,22,24-29H2,(H,50,65)(H,51,53)(H,52,54).
What are the key properties of N-[2-[4-[[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]tetrazolo[1,5-a]quinoxalin-7-yl]methyl]phenyl]ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide?
N-[2-[4-[[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]tetrazolo[1,5-a]quinoxalin-7-yl]methyl]phenyl]ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide has a molecular weight of 872.96 g/mol, XLogP of 6.07, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]tetrazolo[1,5-a]quinoxalin-7-yl]methyl]phenyl]ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide is sourced from PubChem (CID 123770936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).