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

C72H111N11O5 — CID 170624862

IUPAC1-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
SMILESC=CC1=C(C)N(C(C)C(=O)NC)CC1.CC.CC1CCN(C2CCCCC2)CC1.CC[C@@H]1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)C[C@H](C)N1c1cccc(OC2CCN(C3CCCCC3)CC2)c1.O=C1CCC(N2CCc3ccccc32)C(=O)N1
InChIInChI=1S/C34H50N6O2.C13H14N2O2.C12H23N.C11H18N2O.C2H6/c1-3-25-23-39(32(34(36)37)21-31(35)30-14-7-8-15-33(30)41)22-24(2)40(25)27-12-9-13-29(20-27)42-28-16-18-38(19-17-28)26-10-5-4-6-11-26;16-12-6-5-11(13(17)14-12)15-8-7-9-3-1-2-4-10(9)15;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-5-10-6-7-13(8(10)2)9(3)11(14)12-4;1-2/h7-9,12-15,20-21,24-26,28,41H,3-6,10-11,16-19,22-23,35-37H2,1-2H3;1-4,11H,5-8H2,(H,14,16,17);11-12H,2-10H2,1H3;5,9H,1,6-7H2,2-4H3,(H,12,14);1-2H3/b31-21-;;;;/t24-,25+;;;;/m0..../s1
InChIKeyJFGYKKFUJMFFDO-WQYCBZGCSA-N
MW1210.75 g/mol
LogP11.16
Rot. Bonds13

About 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

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 (PubChem CID 170624862) has the molecular formula C72H111N11O5 and a molecular weight of 1210.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID170624862
Molecular FormulaC72H111N11O5
Molecular Weight1210.75 g/mol
Exact Mass1209.88
IUPAC Name1-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
SMILESC=CC1=C(C)N(C(C)C(=O)NC)CC1.CC.CC1CCN(C2CCCCC2)CC1.CC[C@@H]1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)C[C@H](C)N1c1cccc(OC2CCN(C3CCCCC3)CC2)c1.O=C1CCC(N2CCc3ccccc32)C(=O)N1
InChIInChI=1S/C34H50N6O2.C13H14N2O2.C12H23N.C11H18N2O.C2H6/c1-3-25-23-39(32(34(36)37)21-31(35)30-14-7-8-15-33(30)41)22-24(2)40(25)27-12-9-13-29(20-27)42-28-16-18-38(19-17-28)26-10-5-4-6-11-26;16-12-6-5-11(13(17)14-12)15-8-7-9-3-1-2-4-10(9)15;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-5-10-6-7-13(8(10)2)9(3)11(14)12-4;1-2/h7-9,12-15,20-21,24-26,28,41H,3-6,10-11,16-19,22-23,35-37H2,1-2H3;1-4,11H,5-8H2,(H,14,16,17);11-12H,2-10H2,1H3;5,9H,1,6-7H2,2-4H3,(H,12,14);1-2H3/b31-21-;;;;/t24-,25+;;;;/m0..../s1
InChIKeyJFGYKKFUJMFFDO-WQYCBZGCSA-N
XLogP11.16
TPSA202.23 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001210.75
LogP ≤ 511.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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
2-[3-fluoro-4-[4-[2-oxo-2-[4-[3-[7-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide
CID 170625683
2-[(1Z)-1,4,4-triamino-3-[8-[3-fluoro-5-(1-methylpiperidin-4-yl)oxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol
CID 174365618
2-[(1Z)-1,4,4-triamino-3-[3-ethyl-4-(5-fluoro-2-pyridinyl)-5-methylpiperazin-1-yl]buta-1,3-dienyl]phenol
CID 145145793
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]piperidin-1-yl]piperidine-1-carboxylate
CID 170450016
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
(E)-2-[5-[3-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide
CID 177116095
3-[4-(4-cyclohexylpiperazin-1-yl)-2,3-dihydroindol-1-yl]piperidine-2,6-dione
CID 170625343
3-[3-[4-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione
CID 170625481
1-[2-[2-[3-[3-[(Z)-5-amino-3-(diaminomethylidene)-5-(2-hydroxyphenyl)pent-4-enyl]-9-azabicyclo[4.2.1]nonan-9-yl]phenoxy]ethylamino]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]urea
CID 156732407
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1=C(C)N(C(C)C(=O)NC)CC1.CC.CC1CCN(C2CCCCC2)CC1.CC[C@@H]1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)C[C@H](C)N1c1cccc(OC2CCN(C3CCCCC3)CC2)c1.O=C1CCC(N2CCc3ccccc32)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is JFGYKKFUJMFFDO-WQYCBZGCSA-N. The full InChI is InChI=1S/C34H50N6O2.C13H14N2O2.C12H23N.C11H18N2O.C2H6/c1-3-25-23-39(32(34(36)37)21-31(35)30-14-7-8-15-33(30)41)22-24(2)40(25)27-12-9-13-29(20-27)42-28-16-18-38(19-17-28)26-10-5-4-6-11-26;16-12-6-5-11(13(17)14-12)15-8-7-9-3-1-2-4-10(9)15;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-5-10-6-7-13(8(10)2)9(3)11(14)12-4;1-2/h7-9,12-15,20-21,24-26,28,41H,3-6,10-11,16-19,22-23,35-37H2,1-2H3;1-4,11H,5-8H2,(H,14,16,17);11-12H,2-10H2,1H3;5,9H,1,6-7H2,2-4H3,(H,12,14);1-2H3/b31-21-;;;;/t24-,25+;;;;/m0..../s1.
What are the key properties of 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?
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 has a molecular weight of 1210.75 g/mol, XLogP of 11.16, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170624862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).