ethyl 2-[7-[3-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]propanoate

C43H46N8O4 — CID 143412908

IUPACethyl 2-[7-[3-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)C(C)(CCCN2C(=O)C(C)(C)c3cc4[nH]c5c(c4cc32)CCc2cn[nH]c2-5)c2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C
InChIInChI=1S/C43H46N8O4/c1-7-55-39(52)22(3)51-34-17-28-25-11-8-10-24-21(2)47-49-38(24)37(25)46-32(28)19-30(34)43(6,41(51)54)14-9-15-50-33-16-27-26-13-12-23-20-44-48-35(23)36(26)45-31(27)18-29(33)42(4,5)40(50)53/h16-20,22,45-46H,7-15H2,1-6H3,(H,44,48)(H,47,49)
InChIKeyFIZWNZRYZSLCSS-UHFFFAOYSA-N
MW738.89 g/mol
LogP6.99
Rot. Bonds7

About ethyl 2-[7-[3-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]propanoate

ethyl 2-[7-[3-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]propanoate (PubChem CID 143412908) has the molecular formula C43H46N8O4 and a molecular weight of 738.89 g/mol. Its IUPAC name is ethyl 2-[7-[3-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[7-[3-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]propanoate
PubChem CID143412908
Molecular FormulaC43H46N8O4
Molecular Weight738.89 g/mol
Exact Mass738.36
IUPAC Nameethyl 2-[7-[3-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)C(C)(CCCN2C(=O)C(C)(C)c3cc4[nH]c5c(c4cc32)CCc2cn[nH]c2-5)c2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C
InChIInChI=1S/C43H46N8O4/c1-7-55-39(52)22(3)51-34-17-28-25-11-8-10-24-21(2)47-49-38(24)37(25)46-32(28)19-30(34)43(6,41(51)54)14-9-15-50-33-16-27-26-13-12-23-20-44-48-35(23)36(26)45-31(27)18-29(33)42(4,5)40(50)53/h16-20,22,45-46H,7-15H2,1-6H3,(H,44,48)(H,47,49)
InChIKeyFIZWNZRYZSLCSS-UHFFFAOYSA-N
XLogP6.99
TPSA155.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 56.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl 2-[7-[3-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[3-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]propanoate?
The IUPAC name of ethyl 2-[7-[3-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]propanoate (CID 143412908) is ethyl 2-[7-[3-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]propanoate.
What is the SMILES notation for ethyl 2-[7-[3-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]propanoate?
The canonical SMILES for ethyl 2-[7-[3-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]propanoate is CCOC(=O)C(C)N1C(=O)C(C)(CCCN2C(=O)C(C)(C)c3cc4[nH]c5c(c4cc32)CCc2cn[nH]c2-5)c2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C.
What is the InChIKey of ethyl 2-[7-[3-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]propanoate?
The InChIKey is FIZWNZRYZSLCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N8O4/c1-7-55-39(52)22(3)51-34-17-28-25-11-8-10-24-21(2)47-49-38(24)37(25)46-32(28)19-30(34)43(6,41(51)54)14-9-15-50-33-16-27-26-13-12-23-20-44-48-35(23)36(26)45-31(27)18-29(33)42(4,5)40(50)53/h16-20,22,45-46H,7-15H2,1-6H3,(H,44,48)(H,47,49).
What are the key properties of ethyl 2-[7-[3-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]propanoate?
ethyl 2-[7-[3-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]propanoate has a molecular weight of 738.89 g/mol, XLogP of 6.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[3-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]propanoate is sourced from PubChem (CID 143412908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).