methyl 4-[16-cyano-15-imino-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[2-(4-methylpiperazin-1-yl)ethoxy]-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24)-pentaen-20-yl]-2-methylbut-2-enoate

C50H65N5O7 — CID 123965671

IUPACmethyl 4-[16-cyano-15-imino-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[2-(4-methylpiperazin-1-yl)ethoxy]-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24)-pentaen-20-yl]-2-methylbut-2-enoate
SMILES[H]/N=C1\C(C#N)C2C3=C(c4c(OCCN5CCN(C)CC5)c5c(c(CC=C(C)C)c4OC34C3CC2C(=O)C4(CC=C(C)C(=O)OC)OC3(C)C)OC(C)(CCC=C(C)C)C=C5)N1C
InChIInChI=1S/C50H65N5O7/c1-29(2)13-12-18-48(8)19-17-33-41(60-48)32(15-14-30(3)4)43-38(42(33)59-26-25-55-23-21-53(9)22-24-55)40-39-37(35(28-51)45(52)54(40)10)34-27-36-47(6,7)62-49(44(34)56,50(36,39)61-43)20-16-31(5)46(57)58-11/h13-14,16-17,19,34-37,52H,12,15,18,20-27H2,1-11H3/b31-16?,52-45+
InChIKeyFJZRHCPPRCZTKJ-ZVCILPJGSA-N
MW848.10 g/mol
LogP7.53
Rot. Bonds12

About methyl 4-[16-cyano-15-imino-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[2-(4-methylpiperazin-1-yl)ethoxy]-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24)-pentaen-20-yl]-2-methylbut-2-enoate

methyl 4-[16-cyano-15-imino-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[2-(4-methylpiperazin-1-yl)ethoxy]-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24)-pentaen-20-yl]-2-methylbut-2-enoate (PubChem CID 123965671) has the molecular formula C50H65N5O7 and a molecular weight of 848.10 g/mol. Its IUPAC name is methyl 4-[16-cyano-15-imino-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[2-(4-methylpiperazin-1-yl)ethoxy]-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24)-pentaen-20-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[16-cyano-15-imino-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[2-(4-methylpiperazin-1-yl)ethoxy]-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24)-pentaen-20-yl]-2-methylbut-2-enoate
PubChem CID123965671
Molecular FormulaC50H65N5O7
Molecular Weight848.10 g/mol
Exact Mass847.49
IUPAC Namemethyl 4-[16-cyano-15-imino-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[2-(4-methylpiperazin-1-yl)ethoxy]-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24)-pentaen-20-yl]-2-methylbut-2-enoate
SMILES[H]/N=C1\C(C#N)C2C3=C(c4c(OCCN5CCN(C)CC5)c5c(c(CC=C(C)C)c4OC34C3CC2C(=O)C4(CC=C(C)C(=O)OC)OC3(C)C)OC(C)(CCC=C(C)C)C=C5)N1C
InChIInChI=1S/C50H65N5O7/c1-29(2)13-12-18-48(8)19-17-33-41(60-48)32(15-14-30(3)4)43-38(42(33)59-26-25-55-23-21-53(9)22-24-55)40-39-37(35(28-51)45(52)54(40)10)34-27-36-47(6,7)62-49(44(34)56,50(36,39)61-43)20-16-31(5)46(57)58-11/h13-14,16-17,19,34-37,52H,12,15,18,20-27H2,1-11H3/b31-16?,52-45+
InChIKeyFJZRHCPPRCZTKJ-ZVCILPJGSA-N
XLogP7.53
TPSA137.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.10
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[16-cyano-15-imino-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[2-(4-methylpiperazin-1-yl)ethoxy]-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24)-pentaen-20-yl]-2-methylbut-2-enoate with MolForge

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Related Compounds

methyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate
CID 78056216
methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-17-[2-(4-methylpiperazin-1-yl)ethoxy]-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate
CID 71261120
methyl 2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-17-[2-(4-methylpiperazin-1-yl)ethoxy]-28-oxo-3,22,26-trioxa-9,10,12,14-tetrazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,14,16,18(23),19,24-heptaen-2-yl]but-2-enoate
CID 123414093
(Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-21-[2-(4-methylpiperazin-1-yl)ethoxy]-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide
CID 89409363
methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate
CID 71261105
methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate
CID 71261139
methyl 4-[12-(2-chloroacetyl)oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate
CID 123746834
methyl (Z)-2-methyl-4-[4,4,20-trimethyl-23-(3-methylbut-2-enyl)-20-(4-methylpent-3-enyl)-16-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-28-oxo-3,21,25-trioxa-9,11,13,27-tetrazaoctacyclo[12.11.1.12,7.19,12.01,5.08,26.015,24.017,22]octacosa-10,12(27),14(26),15,17(22),18,23-heptaen-2-yl]but-2-enoate
CID 136641983
methyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate
CID 89409260
methyl (Z)-4-[17-cyano-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]-2-methylbut-2-enoate
CID 71261278
methyl 4-[18-(2-aminoethyl)-21-(2-chloroacetyl)oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate
CID 123718257
methyl (Z)-4-[12-[(2-hydroxyethylamino)methoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate
CID 71262517

Frequently Asked Questions

What is the IUPAC name of methyl 4-[16-cyano-15-imino-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[2-(4-methylpiperazin-1-yl)ethoxy]-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24)-pentaen-20-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[16-cyano-15-imino-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[2-(4-methylpiperazin-1-yl)ethoxy]-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24)-pentaen-20-yl]-2-methylbut-2-enoate (CID 123965671) is methyl 4-[16-cyano-15-imino-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[2-(4-methylpiperazin-1-yl)ethoxy]-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24)-pentaen-20-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[16-cyano-15-imino-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[2-(4-methylpiperazin-1-yl)ethoxy]-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24)-pentaen-20-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[16-cyano-15-imino-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[2-(4-methylpiperazin-1-yl)ethoxy]-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24)-pentaen-20-yl]-2-methylbut-2-enoate is [H]/N=C1\C(C#N)C2C3=C(c4c(OCCN5CCN(C)CC5)c5c(c(CC=C(C)C)c4OC34C3CC2C(=O)C4(CC=C(C)C(=O)OC)OC3(C)C)OC(C)(CCC=C(C)C)C=C5)N1C.
What is the InChIKey of methyl 4-[16-cyano-15-imino-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[2-(4-methylpiperazin-1-yl)ethoxy]-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24)-pentaen-20-yl]-2-methylbut-2-enoate?
The InChIKey is FJZRHCPPRCZTKJ-ZVCILPJGSA-N. The full InChI is InChI=1S/C50H65N5O7/c1-29(2)13-12-18-48(8)19-17-33-41(60-48)32(15-14-30(3)4)43-38(42(33)59-26-25-55-23-21-53(9)22-24-55)40-39-37(35(28-51)45(52)54(40)10)34-27-36-47(6,7)62-49(44(34)56,50(36,39)61-43)20-16-31(5)46(57)58-11/h13-14,16-17,19,34-37,52H,12,15,18,20-27H2,1-11H3/b31-16?,52-45+.
What are the key properties of methyl 4-[16-cyano-15-imino-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[2-(4-methylpiperazin-1-yl)ethoxy]-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24)-pentaen-20-yl]-2-methylbut-2-enoate?
methyl 4-[16-cyano-15-imino-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[2-(4-methylpiperazin-1-yl)ethoxy]-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24)-pentaen-20-yl]-2-methylbut-2-enoate has a molecular weight of 848.10 g/mol, XLogP of 7.53, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[16-cyano-15-imino-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[2-(4-methylpiperazin-1-yl)ethoxy]-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24)-pentaen-20-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 123965671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).