5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13,16-hexaen-6-one;2-[13-[2-(2-methoxyethoxy)ethyl-methylamino]-5-methyl-3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,5,11,13,15-hexaen-14-yl]-2-methylpropanal

C45H56N8O4 — CID 143412671

IUPAC5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13,16-hexaen-6-one;2-[13-[2-(2-methoxyethoxy)ethyl-methylamino]-5-methyl-3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,5,11,13,15-hexaen-14-yl]-2-methylpropanal
SMILESCCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCc1c-4n[nH]c1C.COCCOCCN(C)c1cc2c3c([nH]c2cc1C(C)(C)C=O)-c1n[nH]c(C)c1CCC3
InChIInChI=1S/C25H34N4O3.C20H22N4O/c1-16-17-7-6-8-18-19-13-22(29(4)9-10-32-12-11-31-5)20(25(2,3)15-30)14-21(19)26-23(18)24(17)28-27-16;1-5-24-16-8-13-12-7-6-11-10(2)22-23-18(11)17(12)21-15(13)9-14(16)20(3,4)19(24)25/h13-15,26H,6-12H2,1-5H3,(H,27,28);8-9,21H,5-7H2,1-4H3,(H,22,23)
InChIKeySDVUOYZKOGESJE-UHFFFAOYSA-N
MW772.99 g/mol
LogP7.54
Rot. Bonds10

About 5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13,16-hexaen-6-one;2-[13-[2-(2-methoxyethoxy)ethyl-methylamino]-5-methyl-3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,5,11,13,15-hexaen-14-yl]-2-methylpropanal

5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13,16-hexaen-6-one;2-[13-[2-(2-methoxyethoxy)ethyl-methylamino]-5-methyl-3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,5,11,13,15-hexaen-14-yl]-2-methylpropanal (PubChem CID 143412671) has the molecular formula C45H56N8O4 and a molecular weight of 772.99 g/mol. Its IUPAC name is 5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13,16-hexaen-6-one;2-[13-[2-(2-methoxyethoxy)ethyl-methylamino]-5-methyl-3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,5,11,13,15-hexaen-14-yl]-2-methylpropanal.

Molecular Properties

Compound Name5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13,16-hexaen-6-one;2-[13-[2-(2-methoxyethoxy)ethyl-methylamino]-5-methyl-3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,5,11,13,15-hexaen-14-yl]-2-methylpropanal
PubChem CID143412671
Molecular FormulaC45H56N8O4
Molecular Weight772.99 g/mol
Exact Mass772.44
IUPAC Name5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13,16-hexaen-6-one;2-[13-[2-(2-methoxyethoxy)ethyl-methylamino]-5-methyl-3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,5,11,13,15-hexaen-14-yl]-2-methylpropanal
SMILESCCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCc1c-4n[nH]c1C.COCCOCCN(C)c1cc2c3c([nH]c2cc1C(C)(C)C=O)-c1n[nH]c(C)c1CCC3
InChIInChI=1S/C25H34N4O3.C20H22N4O/c1-16-17-7-6-8-18-19-13-22(29(4)9-10-32-12-11-31-5)20(25(2,3)15-30)14-21(19)26-23(18)24(17)28-27-16;1-5-24-16-8-13-12-7-6-11-10(2)22-23-18(11)17(12)21-15(13)9-14(16)20(3,4)19(24)25/h13-15,26H,6-12H2,1-5H3,(H,27,28);8-9,21H,5-7H2,1-4H3,(H,22,23)
InChIKeySDVUOYZKOGESJE-UHFFFAOYSA-N
XLogP7.54
TPSA148.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.99
LogP ≤ 57.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13,16-hexaen-6-one;2-[13-[2-(2-methoxyethoxy)ethyl-methylamino]-5-methyl-3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,5,11,13,15-hexaen-14-yl]-2-methylpropanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13,16-hexaen-6-one;2-[13-[2-(2-methoxyethoxy)ethyl-methylamino]-5-methyl-3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,5,11,13,15-hexaen-14-yl]-2-methylpropanal?
The IUPAC name of 5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13,16-hexaen-6-one;2-[13-[2-(2-methoxyethoxy)ethyl-methylamino]-5-methyl-3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,5,11,13,15-hexaen-14-yl]-2-methylpropanal (CID 143412671) is 5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13,16-hexaen-6-one;2-[13-[2-(2-methoxyethoxy)ethyl-methylamino]-5-methyl-3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,5,11,13,15-hexaen-14-yl]-2-methylpropanal.
What is the SMILES notation for 5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13,16-hexaen-6-one;2-[13-[2-(2-methoxyethoxy)ethyl-methylamino]-5-methyl-3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,5,11,13,15-hexaen-14-yl]-2-methylpropanal?
The canonical SMILES for 5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13,16-hexaen-6-one;2-[13-[2-(2-methoxyethoxy)ethyl-methylamino]-5-methyl-3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,5,11,13,15-hexaen-14-yl]-2-methylpropanal is CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCc1c-4n[nH]c1C.COCCOCCN(C)c1cc2c3c([nH]c2cc1C(C)(C)C=O)-c1n[nH]c(C)c1CCC3.
What is the InChIKey of 5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13,16-hexaen-6-one;2-[13-[2-(2-methoxyethoxy)ethyl-methylamino]-5-methyl-3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,5,11,13,15-hexaen-14-yl]-2-methylpropanal?
The InChIKey is SDVUOYZKOGESJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3.C20H22N4O/c1-16-17-7-6-8-18-19-13-22(29(4)9-10-32-12-11-31-5)20(25(2,3)15-30)14-21(19)26-23(18)24(17)28-27-16;1-5-24-16-8-13-12-7-6-11-10(2)22-23-18(11)17(12)21-15(13)9-14(16)20(3,4)19(24)25/h13-15,26H,6-12H2,1-5H3,(H,27,28);8-9,21H,5-7H2,1-4H3,(H,22,23).
What are the key properties of 5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13,16-hexaen-6-one;2-[13-[2-(2-methoxyethoxy)ethyl-methylamino]-5-methyl-3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,5,11,13,15-hexaen-14-yl]-2-methylpropanal?
5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13,16-hexaen-6-one;2-[13-[2-(2-methoxyethoxy)ethyl-methylamino]-5-methyl-3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,5,11,13,15-hexaen-14-yl]-2-methylpropanal has a molecular weight of 772.99 g/mol, XLogP of 7.54, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13,16-hexaen-6-one;2-[13-[2-(2-methoxyethoxy)ethyl-methylamino]-5-methyl-3,4,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,5,11,13,15-hexaen-14-yl]-2-methylpropanal is sourced from PubChem (CID 143412671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).