methyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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),15-hexaen-20-yl]-2-methylbut-2-enoate

C49H63N5O7 — CID 71261137

IUPACmethyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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),15-hexaen-20-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C(C#N)=C(N)NC4=C1C32Oc1c(CC=C(C)C)c2c(c(OCCN3CCN(C)CC3)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C49H63N5O7/c1-28(2)12-11-17-47(8)18-16-32-40(59-47)31(14-13-29(3)4)42-37(41(32)58-25-24-54-22-20-53(9)21-23-54)39-38-36(34(27-50)44(51)52-39)33-26-35-46(6,7)61-48(43(33)55,49(35,38)60-42)19-15-30(5)45(56)57-10/h12-13,15-16,18,33,35-36,52H,11,14,17,19-26,51H2,1-10H3/b30-15-
InChIKeyRWDUEKOUDJXDTL-MNDYBZJGSA-N
MW834.07 g/mol
LogP6.76
Rot. Bonds12

About methyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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),15-hexaen-20-yl]-2-methylbut-2-enoate

methyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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),15-hexaen-20-yl]-2-methylbut-2-enoate (PubChem CID 71261137) has the molecular formula C49H63N5O7 and a molecular weight of 834.07 g/mol. Its IUPAC name is methyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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),15-hexaen-20-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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),15-hexaen-20-yl]-2-methylbut-2-enoate
PubChem CID71261137
Molecular FormulaC49H63N5O7
Molecular Weight834.07 g/mol
Exact Mass833.47
IUPAC Namemethyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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),15-hexaen-20-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C(C#N)=C(N)NC4=C1C32Oc1c(CC=C(C)C)c2c(c(OCCN3CCN(C)CC3)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C49H63N5O7/c1-28(2)12-11-17-47(8)18-16-32-40(59-47)31(14-13-29(3)4)42-37(41(32)58-25-24-54-22-20-53(9)21-23-54)39-38-36(34(27-50)44(51)52-39)33-26-35-46(6,7)61-48(43(33)55,49(35,38)60-42)19-15-30(5)45(56)57-10/h12-13,15-16,18,33,35-36,52H,11,14,17,19-26,51H2,1-10H3/b30-15-
InChIKeyRWDUEKOUDJXDTL-MNDYBZJGSA-N
XLogP6.76
TPSA148.61 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.07
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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),15-hexaen-20-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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),15-hexaen-20-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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),15-hexaen-20-yl]-2-methylbut-2-enoate (CID 71261137) is methyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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),15-hexaen-20-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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),15-hexaen-20-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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),15-hexaen-20-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C(C#N)=C(N)NC4=C1C32Oc1c(CC=C(C)C)c2c(c(OCCN3CCN(C)CC3)c14)C=CC(C)(CCC=C(C)C)O2.
What is the InChIKey of methyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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),15-hexaen-20-yl]-2-methylbut-2-enoate?
The InChIKey is RWDUEKOUDJXDTL-MNDYBZJGSA-N. The full InChI is InChI=1S/C49H63N5O7/c1-28(2)12-11-17-47(8)18-16-32-40(59-47)31(14-13-29(3)4)42-37(41(32)58-25-24-54-22-20-53(9)21-23-54)39-38-36(34(27-50)44(51)52-39)33-26-35-46(6,7)61-48(43(33)55,49(35,38)60-42)19-15-30(5)45(56)57-10/h12-13,15-16,18,33,35-36,52H,11,14,17,19-26,51H2,1-10H3/b30-15-.
What are the key properties of methyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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),15-hexaen-20-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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),15-hexaen-20-yl]-2-methylbut-2-enoate has a molecular weight of 834.07 g/mol, XLogP of 6.76, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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),15-hexaen-20-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).