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

C38H53N9O4 — CID 170625120

IUPAC3-(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
SMILESCCN(CC(CO)N(C)C1CCCCC1)c1cnn(C(/C=C(\N)c2ccccc2O)=C(N)N)c1.O=C1CCC(N2CCc3ccccc32)C(=O)N1
InChIInChI=1S/C25H39N7O2.C13H14N2O2/c1-3-31(15-20(17-33)30(2)18-9-5-4-6-10-18)19-14-29-32(16-19)23(25(27)28)13-22(26)21-11-7-8-12-24(21)34;16-12-6-5-11(13(17)14-12)15-8-7-9-3-1-2-4-10(9)15/h7-8,11-14,16,18,20,33-34H,3-6,9-10,15,17,26-28H2,1-2H3;1-4,11H,5-8H2,(H,14,16,17)/b22-13-;
InChIKeyYMJSSWHBNNGACV-BWLGBDCWSA-N
MW699.90 g/mol
LogP2.94
Rot. Bonds11

About 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

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 (PubChem CID 170625120) has the molecular formula C38H53N9O4 and a molecular weight of 699.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID170625120
Molecular FormulaC38H53N9O4
Molecular Weight699.90 g/mol
Exact Mass699.42
IUPAC Name3-(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
SMILESCCN(CC(CO)N(C)C1CCCCC1)c1cnn(C(/C=C(\N)c2ccccc2O)=C(N)N)c1.O=C1CCC(N2CCc3ccccc32)C(=O)N1
InChIInChI=1S/C25H39N7O2.C13H14N2O2/c1-3-31(15-20(17-33)30(2)18-9-5-4-6-10-18)19-14-29-32(16-19)23(25(27)28)13-22(26)21-11-7-8-12-24(21)34;16-12-6-5-11(13(17)14-12)15-8-7-9-3-1-2-4-10(9)15/h7-8,11-14,16,18,20,33-34H,3-6,9-10,15,17,26-28H2,1-2H3;1-4,11H,5-8H2,(H,14,16,17)/b22-13-;
InChIKeyYMJSSWHBNNGACV-BWLGBDCWSA-N
XLogP2.94
TPSA192.23 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.90
LogP ≤ 52.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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
1-cyclohexyl-4-methylpiperidine;3-(2,3-dihydroindol-1-yl)piperidine-2,6-dione;ethane;2-(4-ethenyl-5-methyl-2,3-dihydropyrrol-1-yl)-N-methylpropanamide;2-[(1Z)-1,4,4-triamino-3-[(3R,5S)-4-[3-(1-cyclohexylpiperidin-4-yl)oxyphenyl]-3-ethyl-5-methylpiperazin-1-yl]buta-1,3-dienyl]phenol
CID 170624862
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
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
2-[(1Z)-1,4,4-triamino-3-[4-(9-cyclohexyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol
CID 170624825
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-propan-2-yl-2,3-dihydroquinoxalin-1-yl)piperidine-2,6-dione
CID 170625595
3-(6-ethyl-3,4-dihydro-2H-quinolin-1-yl)piperidine-2,6-dione
CID 170614731
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-[7-[[2-aminobutyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728703
3-[7-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166416351

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC(CO)N(C)C1CCCCC1)c1cnn(C(/C=C(\N)c2ccccc2O)=C(N)N)c1.O=C1CCC(N2CCc3ccccc32)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is YMJSSWHBNNGACV-BWLGBDCWSA-N. The full InChI is InChI=1S/C25H39N7O2.C13H14N2O2/c1-3-31(15-20(17-33)30(2)18-9-5-4-6-10-18)19-14-29-32(16-19)23(25(27)28)13-22(26)21-11-7-8-12-24(21)34;16-12-6-5-11(13(17)14-12)15-8-7-9-3-1-2-4-10(9)15/h7-8,11-14,16,18,20,33-34H,3-6,9-10,15,17,26-28H2,1-2H3;1-4,11H,5-8H2,(H,14,16,17)/b22-13-;.
What are the key properties of 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?
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 has a molecular weight of 699.90 g/mol, XLogP of 2.94, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170625120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).