19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;propan-2-yl 2-[4-[4-[(3,5-ditert-butylphenyl)methoxy]phenyl]triazol-1-yl]-3-phenylpropanoate

C68H79N5O5 — CID 156599618

About 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;propan-2-yl 2-[4-[4-[(3,5-ditert-butylphenyl)methoxy]phenyl]triazol-1-yl]-3-phenylpropanoate

19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;propan-2-yl 2-[4-[4-[(3,5-ditert-butylphenyl)methoxy]phenyl]triazol-1-yl]-3-phenylpropanoate (PubChem CID 156599618) has the molecular formula C68H79N5O5 and a molecular weight of 1046.41 g/mol. Its IUPAC name is 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;propan-2-yl 2-[4-[4-[(3,5-ditert-butylphenyl)methoxy]phenyl]triazol-1-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;propan-2-yl 2-[4-[4-[(3,5-ditert-butylphenyl)methoxy]phenyl]triazol-1-yl]-3-phenylpropanoate
• PubChem CID: 156599618
• Molecular Formula: C68H79N5O5
• Molecular Weight: 1046.41 g/mol
• Exact Mass: 1045.61
• IUPAC Name: 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;propan-2-yl 2-[4-[4-[(3,5-ditert-butylphenyl)methoxy]phenyl]triazol-1-yl]-3-phenylpropanoate
• SMILES: CC(C)OC(=O)C(Cc1ccccc1)n1cc(-c2ccc(OCc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)nn1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2
• InChI: InChI=1S/C35H43N3O3.C33H36N2O2/c1-24(2)41-33(39)32(20-25-12-10-9-11-13-25)38-22-31(36-37-38)27-14-16-30(17-15-27)40-23-26-18-28(34(3,4)5)21-29(19-26)35(6,7)8;1-2-4-6-25-37-30-22-18-27(19-23-30)31-13-9-15-33(35-31)32-14-8-12-28(34-32)11-7-10-26-16-20-29(21-17-26)36-24-5-3-1/h9-19,21-22,24,32H,20,23H2,1-8H3;8-9,12-23H,1-7,10-11,24-25H2
• InChIKey: HSVXMBFYUUDVJL-UHFFFAOYSA-N
• XLogP: 15.95
• TPSA: 110.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.41
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;propan-2-yl 2-[4-[4-[(3,5-ditert-butylphenyl)methoxy]phenyl]triazol-1-yl]-3-phenylpropanoate?

The IUPAC name of 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;propan-2-yl 2-[4-[4-[(3,5-ditert-butylphenyl)methoxy]phenyl]triazol-1-yl]-3-phenylpropanoate (CID 156599618) is 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;propan-2-yl 2-[4-[4-[(3,5-ditert-butylphenyl)methoxy]phenyl]triazol-1-yl]-3-phenylpropanoate.

What is the SMILES notation for 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;propan-2-yl 2-[4-[4-[(3,5-ditert-butylphenyl)methoxy]phenyl]triazol-1-yl]-3-phenylpropanoate?

The canonical SMILES for 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;propan-2-yl 2-[4-[4-[(3,5-ditert-butylphenyl)methoxy]phenyl]triazol-1-yl]-3-phenylpropanoate is CC(C)OC(=O)C(Cc1ccccc1)n1cc(-c2ccc(OCc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)nn1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2.

What is the InChIKey of 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;propan-2-yl 2-[4-[4-[(3,5-ditert-butylphenyl)methoxy]phenyl]triazol-1-yl]-3-phenylpropanoate?

The InChIKey is HSVXMBFYUUDVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O3.C33H36N2O2/c1-24(2)41-33(39)32(20-25-12-10-9-11-13-25)38-22-31(36-37-38)27-14-16-30(17-15-27)40-23-26-18-28(34(3,4)5)21-29(19-26)35(6,7)8;1-2-4-6-25-37-30-22-18-27(19-23-30)31-13-9-15-33(35-31)32-14-8-12-28(34-32)11-7-10-26-16-20-29(21-17-26)36-24-5-3-1/h9-19,21-22,24,32H,20,23H2,1-8H3;8-9,12-23H,1-7,10-11,24-25H2.

What are the key properties of 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;propan-2-yl 2-[4-[4-[(3,5-ditert-butylphenyl)methoxy]phenyl]triazol-1-yl]-3-phenylpropanoate?

19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;propan-2-yl 2-[4-[4-[(3,5-ditert-butylphenyl)methoxy]phenyl]triazol-1-yl]-3-phenylpropanoate has a molecular weight of 1046.41 g/mol, XLogP of 15.95, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;propan-2-yl 2-[4-[4-[(3,5-ditert-butylphenyl)methoxy]phenyl]triazol-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 156599618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).