cesium;carbanide;3-[4-[(4R)-4-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexen-1-yl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione

C38H48CsN9O3 — CID 170624504

IUPACcesium;carbanide;3-[4-[(4R)-4-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexen-1-yl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione
SMILESNC(N)=C(/C=C(\N)c1ccccc1O)c1cnn(C2CCN([C@H]3CC=C(N4CCN(C5CCC(=O)NC5=O)c5ccccc54)CC3)CC2)c1.[CH3-].[Cs+]
InChIInChI=1S/C37H45N9O3.CH3.Cs/c38-30(28-5-1-4-8-34(28)47)21-29(36(39)40)24-22-41-46(23-24)27-15-17-43(18-16-27)25-9-11-26(12-10-25)44-19-20-45(32-7-3-2-6-31(32)44)33-13-14-35(48)42-37(33)49;;/h1-8,11,21-23,25,27,33,47H,9-10,12-20,38-40H2,(H,42,48,49);1H3;/q;-1;+1/b30-21-;;/t25-,33?;;/m0../s1
InChIKeyUWEIDQRZDMZVLK-CUIVXKBKSA-N
MW811.77 g/mol
LogP0.83
Rot. Bonds7

About cesium;carbanide;3-[4-[(4R)-4-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexen-1-yl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione

cesium;carbanide;3-[4-[(4R)-4-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexen-1-yl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione (PubChem CID 170624504) has the molecular formula C38H48CsN9O3 and a molecular weight of 811.77 g/mol. Its IUPAC name is cesium;carbanide;3-[4-[(4R)-4-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexen-1-yl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Namecesium;carbanide;3-[4-[(4R)-4-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexen-1-yl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione
PubChem CID170624504
Molecular FormulaC38H48CsN9O3
Molecular Weight811.77 g/mol
Exact Mass811.29
IUPAC Namecesium;carbanide;3-[4-[(4R)-4-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexen-1-yl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione
SMILESNC(N)=C(/C=C(\N)c1ccccc1O)c1cnn(C2CCN([C@H]3CC=C(N4CCN(C5CCC(=O)NC5=O)c5ccccc54)CC3)CC2)c1.[CH3-].[Cs+]
InChIInChI=1S/C37H45N9O3.CH3.Cs/c38-30(28-5-1-4-8-34(28)47)21-29(36(39)40)24-22-41-46(23-24)27-15-17-43(18-16-27)25-9-11-26(12-10-25)44-19-20-45(32-7-3-2-6-31(32)44)33-13-14-35(48)42-37(33)49;;/h1-8,11,21-23,25,27,33,47H,9-10,12-20,38-40H2,(H,42,48,49);1H3;/q;-1;+1/b30-21-;;/t25-,33?;;/m0../s1
InChIKeyUWEIDQRZDMZVLK-CUIVXKBKSA-N
XLogP0.83
TPSA172.00 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.77
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze cesium;carbanide;3-[4-[(4R)-4-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexen-1-yl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[8-[1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
CID 170625456
3-[3-[3,3-difluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]-2,6-dihydropyridin-4-yl]-N-methylanilino]piperidine-2,6-dione
CID 174369144
3-[4-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione
CID 170625631
3-[4-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione
CID 177338898
4-fluoro-2-[(1Z)-1,4,4-triamino-3-[1-(1-cyclohexylpiperidin-4-yl)pyrazol-4-yl]buta-1,3-dienyl]phenol
CID 170624940
(3S)-3-[8-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
CID 170624519
ethane;pentanal;(3S)-3-[4-[4-[7-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione
CID 170625200
3-[3-methyl-2-oxo-5-[5-[3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]pentyl]benzimidazol-1-yl]piperidine-2,6-dione
CID 155740194
3-[4-[4-[2-(methoxymethyl)-6-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione
CID 170625830
(3S)-3-[8-[4-[4-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
CID 170625406
3-(2,3-dihydroindol-1-yl)piperidine-2,6-dione;2-[(1Z)-1,4,4-triamino-3-[4-[[2-[cyclohexyl(methyl)amino]-3-hydroxypropyl]-ethylamino]pyrazol-1-yl]buta-1,3-dienyl]phenol
CID 170625120
3-[4-(4-cyclohexylpiperazin-1-yl)-2,3-dihydroindol-1-yl]piperidine-2,6-dione
CID 170625343

Frequently Asked Questions

What is the IUPAC name of cesium;carbanide;3-[4-[(4R)-4-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexen-1-yl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione?
The IUPAC name of cesium;carbanide;3-[4-[(4R)-4-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexen-1-yl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione (CID 170624504) is cesium;carbanide;3-[4-[(4R)-4-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexen-1-yl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione.
What is the SMILES notation for cesium;carbanide;3-[4-[(4R)-4-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexen-1-yl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione?
The canonical SMILES for cesium;carbanide;3-[4-[(4R)-4-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexen-1-yl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione is NC(N)=C(/C=C(\N)c1ccccc1O)c1cnn(C2CCN([C@H]3CC=C(N4CCN(C5CCC(=O)NC5=O)c5ccccc54)CC3)CC2)c1.[CH3-].[Cs+].
What is the InChIKey of cesium;carbanide;3-[4-[(4R)-4-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexen-1-yl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione?
The InChIKey is UWEIDQRZDMZVLK-CUIVXKBKSA-N. The full InChI is InChI=1S/C37H45N9O3.CH3.Cs/c38-30(28-5-1-4-8-34(28)47)21-29(36(39)40)24-22-41-46(23-24)27-15-17-43(18-16-27)25-9-11-26(12-10-25)44-19-20-45(32-7-3-2-6-31(32)44)33-13-14-35(48)42-37(33)49;;/h1-8,11,21-23,25,27,33,47H,9-10,12-20,38-40H2,(H,42,48,49);1H3;/q;-1;+1/b30-21-;;/t25-,33?;;/m0../s1.
What are the key properties of cesium;carbanide;3-[4-[(4R)-4-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexen-1-yl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione?
cesium;carbanide;3-[4-[(4R)-4-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexen-1-yl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione has a molecular weight of 811.77 g/mol, XLogP of 0.83, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;carbanide;3-[4-[(4R)-4-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexen-1-yl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170624504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).