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]-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate

C69H81N5O5 — CID 156599637

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]-2-methylphenyl]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]-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate (PubChem CID 156599637) has the molecular formula C69H81N5O5 and a molecular weight of 1060.44 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]-2-methylphenyl]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]-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate
• PubChem CID: 156599637
• Molecular Formula: C69H81N5O5
• Molecular Weight: 1060.44 g/mol
• Exact Mass: 1059.62
• 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]-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate
• SMILES: Cc1cc(OCc2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1-c1cn(C(Cc2ccccc2)C(=O)OC(C)C)nn1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2
• InChI: InChI=1S/C36H45N3O3.C33H36N2O2/c1-24(2)42-34(40)33(20-26-13-11-10-12-14-26)39-22-32(37-38-39)31-16-15-30(17-25(31)3)41-23-27-18-28(35(4,5)6)21-29(19-27)36(7,8)9;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/h10-19,21-22,24,33H,20,23H2,1-9H3;8-9,12-23H,1-7,10-11,24-25H2
• InChIKey: ZSCSCIUZCNYDLR-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 110.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.44
LogP ≤ 5	16.26
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]-2-methylphenyl]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]-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate (CID 156599637) 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]-2-methylphenyl]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]-2-methylphenyl]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]-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate is Cc1cc(OCc2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1-c1cn(C(Cc2ccccc2)C(=O)OC(C)C)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]-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate?

The InChIKey is ZSCSCIUZCNYDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O3.C33H36N2O2/c1-24(2)42-34(40)33(20-26-13-11-10-12-14-26)39-22-32(37-38-39)31-16-15-30(17-25(31)3)41-23-27-18-28(35(4,5)6)21-29(19-27)36(7,8)9;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/h10-19,21-22,24,33H,20,23H2,1-9H3;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]-2-methylphenyl]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]-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate has a molecular weight of 1060.44 g/mol, XLogP of 16.26, 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]-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 156599637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).