2-[[1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-4-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate

C51H53N3O7 — CID 59700344

IUPAC2-[[1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-4-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OC1CCN(c2cc3c4c(c5c(c3cc2OC)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C5)C(C)(C)c2ccccc2-4)CC1
InChIInChI=1S/C51H53N3O7/c1-33(2)48(55)59-28-23-52-49(56)60-37-20-24-54(25-21-37)43-31-40-41(32-44(43)57-5)47-39(46-45(40)38-13-9-10-14-42(38)50(46,3)4)19-22-51(61-47,34-11-7-6-8-12-34)35-15-17-36(18-16-35)53-26-29-58-30-27-53/h6-19,22,31-32,37H,1,20-21,23-30H2,2-5H3,(H,52,56)
InChIKeyRQPWQFFZXZXTQZ-UHFFFAOYSA-N
MW820.00 g/mol
LogP9.15
Rot. Bonds10

About 2-[[1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-4-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[[1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-4-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 59700344) has the molecular formula C51H53N3O7 and a molecular weight of 820.00 g/mol. Its IUPAC name is 2-[[1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-4-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-4-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID59700344
Molecular FormulaC51H53N3O7
Molecular Weight820.00 g/mol
Exact Mass819.39
IUPAC Name2-[[1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-4-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OC1CCN(c2cc3c4c(c5c(c3cc2OC)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C5)C(C)(C)c2ccccc2-4)CC1
InChIInChI=1S/C51H53N3O7/c1-33(2)48(55)59-28-23-52-49(56)60-37-20-24-54(25-21-37)43-31-40-41(32-44(43)57-5)47-39(46-45(40)38-13-9-10-14-42(38)50(46,3)4)19-22-51(61-47,34-11-7-6-8-12-34)35-15-17-36(18-16-35)53-26-29-58-30-27-53/h6-19,22,31-32,37H,1,20-21,23-30H2,2-5H3,(H,52,56)
InChIKeyRQPWQFFZXZXTQZ-UHFFFAOYSA-N
XLogP9.15
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.00
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-4-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-4-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-4-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 59700344) is 2-[[1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-4-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-4-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-4-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OC1CCN(c2cc3c4c(c5c(c3cc2OC)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C5)C(C)(C)c2ccccc2-4)CC1.
What is the InChIKey of 2-[[1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-4-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is RQPWQFFZXZXTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53N3O7/c1-33(2)48(55)59-28-23-52-49(56)60-37-20-24-54(25-21-37)43-31-40-41(32-44(43)57-5)47-39(46-45(40)38-13-9-10-14-42(38)50(46,3)4)19-22-51(61-47,34-11-7-6-8-12-34)35-15-17-36(18-16-35)53-26-29-58-30-27-53/h6-19,22,31-32,37H,1,20-21,23-30H2,2-5H3,(H,52,56).
What are the key properties of 2-[[1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-4-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[[1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-4-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 820.00 g/mol, XLogP of 9.15, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-4-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59700344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).