N-but-3-enyl-2-[3-cyclohexyl-6-hex-5-enoyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione;methane

C96H119N9O12S2 — CID 160525144

IUPACN-but-3-enyl-2-[3-cyclohexyl-6-hex-5-enoyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione;methane
SMILESC.C=CCCCC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(OCc4cc(N5CCCC5=O)ccc4N4CCN(S(C)(=O)=O)CC4)cc3)n(CC(=O)NCCC=C)c2c1.CS(=O)(=O)N1CCN(c2ccc(N3CCCC3=O)cc2COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)CCC/C=C\CCCC5=O)cc2)CC1
InChIInChI=1S/C48H59N5O6S.C47H56N4O6S.CH4/c1-4-6-9-15-44(54)37-19-23-41-43(32-37)53(33-45(55)49-25-7-5-2)48(47(41)35-13-10-8-11-14-35)36-17-21-40(22-18-36)59-34-38-31-39(52-26-12-16-46(52)56)20-24-42(38)50-27-29-51(30-28-50)60(3,57)58;1-58(55,56)49-28-26-48(27-29-49)42-24-20-38(50-25-11-16-45(50)54)30-37(42)33-57-40-21-17-35(18-22-40)47-46(34-12-7-6-8-13-34)41-23-19-36-31-43(41)51(47)32-39(52)14-9-4-2-3-5-10-15-44(36)53;/h4-5,17-24,31-32,35H,1-2,6-16,25-30,33-34H2,3H3,(H,49,55);2-3,17-24,30-31,34H,4-16,25-29,32-33H2,1H3;1H4/b;3-2-;
InChIKeyQUUDTPXBXQCCHY-PMOSZIESSA-N
MW1655.19 g/mol
LogP17.82
Rot. Bonds26

About N-but-3-enyl-2-[3-cyclohexyl-6-hex-5-enoyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione;methane

N-but-3-enyl-2-[3-cyclohexyl-6-hex-5-enoyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione;methane (PubChem CID 160525144) has the molecular formula C96H119N9O12S2 and a molecular weight of 1655.19 g/mol. Its IUPAC name is N-but-3-enyl-2-[3-cyclohexyl-6-hex-5-enoyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione;methane.

Molecular Properties

Compound NameN-but-3-enyl-2-[3-cyclohexyl-6-hex-5-enoyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione;methane
PubChem CID160525144
Molecular FormulaC96H119N9O12S2
Molecular Weight1655.19 g/mol
Exact Mass1653.84
IUPAC NameN-but-3-enyl-2-[3-cyclohexyl-6-hex-5-enoyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione;methane
SMILESC.C=CCCCC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(OCc4cc(N5CCCC5=O)ccc4N4CCN(S(C)(=O)=O)CC4)cc3)n(CC(=O)NCCC=C)c2c1.CS(=O)(=O)N1CCN(c2ccc(N3CCCC3=O)cc2COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)CCC/C=C\CCCC5=O)cc2)CC1
InChIInChI=1S/C48H59N5O6S.C47H56N4O6S.CH4/c1-4-6-9-15-44(54)37-19-23-41-43(32-37)53(33-45(55)49-25-7-5-2)48(47(41)35-13-10-8-11-14-35)36-17-21-40(22-18-36)59-34-38-31-39(52-26-12-16-46(52)56)20-24-42(38)50-27-29-51(30-28-50)60(3,57)58;1-58(55,56)49-28-26-48(27-29-49)42-24-20-38(50-25-11-16-45(50)54)30-37(42)33-57-40-21-17-35(18-22-40)47-46(34-12-7-6-8-13-34)41-23-19-36-31-43(41)51(47)32-39(52)14-9-4-2-3-5-10-15-44(36)53;/h4-5,17-24,31-32,35H,1-2,6-16,25-30,33-34H2,3H3,(H,49,55);2-3,17-24,30-31,34H,4-16,25-29,32-33H2,1H3;1H4/b;3-2-;
InChIKeyQUUDTPXBXQCCHY-PMOSZIESSA-N
XLogP17.82
TPSA230.49 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001655.19
LogP ≤ 517.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-but-3-enyl-2-[3-cyclohexyl-6-hex-5-enoyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione;methane with MolForge

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Related Compounds

N-but-3-enyl-2-[3-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-6-(2-prop-2-enylsulfonylacetyl)indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-10,10-dioxo-10λ6-thia-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
CID 159917877
(7Z)-18-cyclohexyl-19-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-11,11-dioxo-11λ6-thia-1,4,12-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione
CID 59549022
(7E)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
CID 68503001
6-cyclohexyl-4-methyl-5-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;hydrochloride
CID 11297120
methyl 3-cyclohexyl-2-(4-hydroxyphenyl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate;methyl 3-cyclohexyl-1-(2-methoxy-2-oxoethyl)-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methoxy]phenyl]indole-6-carboxylate;[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methanol
CID 158867903
3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid
CID 58923486
3-cyclohexyl-1-[2-(ethenylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 11211801
methyl 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylate
CID 59549051
1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane
CID 142999350
3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-ylmethyl)indole-6-carboxylic acid
CID 11352690
19-cyclohexyl-5-methoxy-9-methyl-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 42640620
3-[[5-[(2-aminoacetyl)amino]-2-morpholin-4-ylphenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 163507673

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-2-[3-cyclohexyl-6-hex-5-enoyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione;methane?
The IUPAC name of N-but-3-enyl-2-[3-cyclohexyl-6-hex-5-enoyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione;methane (CID 160525144) is N-but-3-enyl-2-[3-cyclohexyl-6-hex-5-enoyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione;methane.
What is the SMILES notation for N-but-3-enyl-2-[3-cyclohexyl-6-hex-5-enoyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione;methane?
The canonical SMILES for N-but-3-enyl-2-[3-cyclohexyl-6-hex-5-enoyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione;methane is C.C=CCCCC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(OCc4cc(N5CCCC5=O)ccc4N4CCN(S(C)(=O)=O)CC4)cc3)n(CC(=O)NCCC=C)c2c1.CS(=O)(=O)N1CCN(c2ccc(N3CCCC3=O)cc2COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)CCC/C=C\CCCC5=O)cc2)CC1.
What is the InChIKey of N-but-3-enyl-2-[3-cyclohexyl-6-hex-5-enoyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione;methane?
The InChIKey is QUUDTPXBXQCCHY-PMOSZIESSA-N. The full InChI is InChI=1S/C48H59N5O6S.C47H56N4O6S.CH4/c1-4-6-9-15-44(54)37-19-23-41-43(32-37)53(33-45(55)49-25-7-5-2)48(47(41)35-13-10-8-11-14-35)36-17-21-40(22-18-36)59-34-38-31-39(52-26-12-16-46(52)56)20-24-42(38)50-27-29-51(30-28-50)60(3,57)58;1-58(55,56)49-28-26-48(27-29-49)42-24-20-38(50-25-11-16-45(50)54)30-37(42)33-57-40-21-17-35(18-22-40)47-46(34-12-7-6-8-13-34)41-23-19-36-31-43(41)51(47)32-39(52)14-9-4-2-3-5-10-15-44(36)53;/h4-5,17-24,31-32,35H,1-2,6-16,25-30,33-34H2,3H3,(H,49,55);2-3,17-24,30-31,34H,4-16,25-29,32-33H2,1H3;1H4/b;3-2-;.
What are the key properties of N-but-3-enyl-2-[3-cyclohexyl-6-hex-5-enoyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione;methane?
N-but-3-enyl-2-[3-cyclohexyl-6-hex-5-enoyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione;methane has a molecular weight of 1655.19 g/mol, XLogP of 17.82, 26 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-2-[3-cyclohexyl-6-hex-5-enoyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione;methane is sourced from PubChem (CID 160525144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).