5-acetyl-8-tert-butyl-13-(3-ethoxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one

C25H31N3O4 — CID 158249726

IUPAC5-acetyl-8-tert-butyl-13-(3-ethoxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one
SMILESCCOCCCOc1cccc2c3n(nc12)CC(C(C)(C)C)n1cc(C(C)=O)c(=O)cc1-3
InChIInChI=1S/C25H31N3O4/c1-6-31-11-8-12-32-21-10-7-9-17-23(21)26-28-15-22(25(3,4)5)27-14-18(16(2)29)20(30)13-19(27)24(17)28/h7,9-10,13-14,22H,6,8,11-12,15H2,1-5H3
InChIKeyOXUCUGSGICBTAU-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.47
Rot. Bonds7

About 5-acetyl-8-tert-butyl-13-(3-ethoxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one

5-acetyl-8-tert-butyl-13-(3-ethoxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one (PubChem CID 158249726) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 5-acetyl-8-tert-butyl-13-(3-ethoxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one.

Molecular Properties

Compound Name5-acetyl-8-tert-butyl-13-(3-ethoxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one
PubChem CID158249726
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name5-acetyl-8-tert-butyl-13-(3-ethoxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one
SMILESCCOCCCOc1cccc2c3n(nc12)CC(C(C)(C)C)n1cc(C(C)=O)c(=O)cc1-3
InChIInChI=1S/C25H31N3O4/c1-6-31-11-8-12-32-21-10-7-9-17-23(21)26-28-15-22(25(3,4)5)27-14-18(16(2)29)20(30)13-19(27)24(17)28/h7,9-10,13-14,22H,6,8,11-12,15H2,1-5H3
InChIKeyOXUCUGSGICBTAU-UHFFFAOYSA-N
XLogP4.47
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-acetyl-8-tert-butyl-13-(3-ethoxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one with MolForge

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Related Compounds

8-Tert-butyl-4-oxo-13-(3,3,3-trifluoropropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
CID 135365435
8-Tert-butyl-13-(difluoromethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
CID 135365458
8-Tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
CID 135365466
Ethyl 8-tert-butyl-4-oxo-13-[2-(trifluoromethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
CID 135365594
Ethyl 8-tert-butyl-4-oxo-13-[2-(2,2,2-trifluoroethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
CID 135365624
Ethyl 8-tert-butyl-3-fluoro-13-hydroxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
CID 135365627
Ethyl 8-tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
CID 135365636
Ethyl 8-tert-butyl-13-(2,2-difluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
CID 135365666
8-Tert-butyl-13-(2-fluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
CID 135365712
Ethyl 8-tert-butyl-3-fluoro-4-oxo-13-phenylmethoxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
CID 135365728
Ethyl 8-tert-butyl-4-oxo-13-(3,3,3-trifluoropropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
CID 135365736
Ethyl 8-tert-butyl-13-[(3,3-difluorocyclobutyl)methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
CID 135365740

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-8-tert-butyl-13-(3-ethoxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one?
The IUPAC name of 5-acetyl-8-tert-butyl-13-(3-ethoxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one (CID 158249726) is 5-acetyl-8-tert-butyl-13-(3-ethoxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one.
What is the SMILES notation for 5-acetyl-8-tert-butyl-13-(3-ethoxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one?
The canonical SMILES for 5-acetyl-8-tert-butyl-13-(3-ethoxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one is CCOCCCOc1cccc2c3n(nc12)CC(C(C)(C)C)n1cc(C(C)=O)c(=O)cc1-3.
What is the InChIKey of 5-acetyl-8-tert-butyl-13-(3-ethoxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one?
The InChIKey is OXUCUGSGICBTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-6-31-11-8-12-32-21-10-7-9-17-23(21)26-28-15-22(25(3,4)5)27-14-18(16(2)29)20(30)13-19(27)24(17)28/h7,9-10,13-14,22H,6,8,11-12,15H2,1-5H3.
What are the key properties of 5-acetyl-8-tert-butyl-13-(3-ethoxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one?
5-acetyl-8-tert-butyl-13-(3-ethoxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one has a molecular weight of 437.54 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-8-tert-butyl-13-(3-ethoxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one is sourced from PubChem (CID 158249726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).