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

C24H29N3O3 — CID 158249724

IUPAC5-acetyl-8-tert-butyl-13-(2-methylpropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one
SMILESCC(=O)c1cn2c(cc1=O)-c1c3cccc(OCC(C)C)c3nn1CC2C(C)(C)C
InChIInChI=1S/C24H29N3O3/c1-14(2)13-30-20-9-7-8-16-22(20)25-27-12-21(24(4,5)6)26-11-17(15(3)28)19(29)10-18(26)23(16)27/h7-11,14,21H,12-13H2,1-6H3
InChIKeyMMVXYMQPJNAHKR-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.70
Rot. Bonds4

About 5-acetyl-8-tert-butyl-13-(2-methylpropoxy)-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-(2-methylpropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one (PubChem CID 158249724) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 5-acetyl-8-tert-butyl-13-(2-methylpropoxy)-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-(2-methylpropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one
PubChem CID158249724
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name5-acetyl-8-tert-butyl-13-(2-methylpropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one
SMILESCC(=O)c1cn2c(cc1=O)-c1c3cccc(OCC(C)C)c3nn1CC2C(C)(C)C
InChIInChI=1S/C24H29N3O3/c1-14(2)13-30-20-9-7-8-16-22(20)25-27-12-21(24(4,5)6)26-11-17(15(3)28)19(29)10-18(26)23(16)27/h7-11,14,21H,12-13H2,1-6H3
InChIKeyMMVXYMQPJNAHKR-UHFFFAOYSA-N
XLogP4.70
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-acetyl-8-tert-butyl-13-(2-methylpropoxy)-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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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-8-tert-butyl-13-(2-methylpropoxy)-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-(2-methylpropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one (CID 158249724) is 5-acetyl-8-tert-butyl-13-(2-methylpropoxy)-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-(2-methylpropoxy)-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-(2-methylpropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one is CC(=O)c1cn2c(cc1=O)-c1c3cccc(OCC(C)C)c3nn1CC2C(C)(C)C.
What is the InChIKey of 5-acetyl-8-tert-butyl-13-(2-methylpropoxy)-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 MMVXYMQPJNAHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-14(2)13-30-20-9-7-8-16-22(20)25-27-12-21(24(4,5)6)26-11-17(15(3)28)19(29)10-18(26)23(16)27/h7-11,14,21H,12-13H2,1-6H3.
What are the key properties of 5-acetyl-8-tert-butyl-13-(2-methylpropoxy)-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-(2-methylpropoxy)-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 407.51 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-8-tert-butyl-13-(2-methylpropoxy)-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 158249724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).