methyl 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-16-(1,1,4,4-tetracyanobuta-1,3-dien-2-yl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate

C40H36N8O2 — CID 132819986

About methyl 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-16-(1,1,4,4-tetracyanobuta-1,3-dien-2-yl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate

methyl 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-16-(1,1,4,4-tetracyanobuta-1,3-dien-2-yl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate (PubChem CID 132819986) has the molecular formula C40H36N8O2 and a molecular weight of 660.78 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-16-(1,1,4,4-tetracyanobuta-1,3-dien-2-yl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-16-(1,1,4,4-tetracyanobuta-1,3-dien-2-yl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate
• PubChem CID: 132819986
• Molecular Formula: C40H36N8O2
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.30
• IUPAC Name: methyl 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-16-(1,1,4,4-tetracyanobuta-1,3-dien-2-yl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate
• SMILES: CCc1c(C)c2cc3[nH]c(cc4nc(c5c6nc(cc1[nH]2)C(C)=C6CC5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3C(C=C(C#N)C#N)=C(C#N)C#N
• InChI: InChI=1S/C40H36N8O2/c1-7-26-20(2)31-15-36-38(30(25(18-43)19-44)12-24(16-41)17-42)23(5)34(46-36)13-32-22(4)28(10-11-37(49)50-6)40(47-32)29-9-8-27-21(3)33(48-39(27)29)14-35(26)45-31/h12-15,22,28,45-46H,7-11H2,1-6H3/b31-15-,32-13-,33-14-,34-13-,35-14-,36-15-,40-29-/t22-,28-/m0/s1
• InChIKey: RDMHERXXEONITF-ZTWPSNMZSA-N
• XLogP: 7.99
• TPSA: 178.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-16-(1,1,4,4-tetracyanobuta-1,3-dien-2-yl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate?

The IUPAC name of methyl 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-16-(1,1,4,4-tetracyanobuta-1,3-dien-2-yl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate (CID 132819986) is methyl 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-16-(1,1,4,4-tetracyanobuta-1,3-dien-2-yl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate.

What is the SMILES notation for methyl 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-16-(1,1,4,4-tetracyanobuta-1,3-dien-2-yl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate?

The canonical SMILES for methyl 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-16-(1,1,4,4-tetracyanobuta-1,3-dien-2-yl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate is CCc1c(C)c2cc3[nH]c(cc4nc(c5c6nc(cc1[nH]2)C(C)=C6CC5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3C(C=C(C#N)C#N)=C(C#N)C#N.

What is the InChIKey of methyl 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-16-(1,1,4,4-tetracyanobuta-1,3-dien-2-yl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate?

The InChIKey is RDMHERXXEONITF-ZTWPSNMZSA-N. The full InChI is InChI=1S/C40H36N8O2/c1-7-26-20(2)31-15-36-38(30(25(18-43)19-44)12-24(16-41)17-42)23(5)34(46-36)13-32-22(4)28(10-11-37(49)50-6)40(47-32)29-9-8-27-21(3)33(48-39(27)29)14-35(26)45-31/h12-15,22,28,45-46H,7-11H2,1-6H3/b31-15-,32-13-,33-14-,34-13-,35-14-,36-15-,40-29-/t22-,28-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-16-(1,1,4,4-tetracyanobuta-1,3-dien-2-yl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate?

methyl 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-16-(1,1,4,4-tetracyanobuta-1,3-dien-2-yl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate has a molecular weight of 660.78 g/mol, XLogP of 7.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-16-(1,1,4,4-tetracyanobuta-1,3-dien-2-yl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate is sourced from PubChem (CID 132819986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).