9-butyl-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione

C26H26N4O2 — CID 5014916

IUPAC9-butyl-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
SMILESCCCCc1nc2ccccc2n2c(-c3ccc(C)cc3)c3c(=O)n(C)c(=O)n(C)c3c12
InChIInChI=1S/C26H26N4O2/c1-5-6-9-19-23-24-21(25(31)29(4)26(32)28(24)3)22(17-14-12-16(2)13-15-17)30(23)20-11-8-7-10-18(20)27-19/h7-8,10-15H,5-6,9H2,1-4H3
InChIKeyQTTKEOKOKWCUJQ-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.36
Rot. Bonds4

About 9-butyl-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione

9-butyl-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione (PubChem CID 5014916) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 9-butyl-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione.

Molecular Properties

Compound Name9-butyl-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
PubChem CID5014916
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name9-butyl-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
SMILESCCCCc1nc2ccccc2n2c(-c3ccc(C)cc3)c3c(=O)n(C)c(=O)n(C)c3c12
InChIInChI=1S/C26H26N4O2/c1-5-6-9-19-23-24-21(25(31)29(4)26(32)28(24)3)22(17-14-12-16(2)13-15-17)30(23)20-11-8-7-10-18(20)27-19/h7-8,10-15H,5-6,9H2,1-4H3
InChIKeyQTTKEOKOKWCUJQ-UHFFFAOYSA-N
XLogP4.36
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-butyl-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
The IUPAC name of 9-butyl-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione (CID 5014916) is 9-butyl-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione.
What is the SMILES notation for 9-butyl-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
The canonical SMILES for 9-butyl-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione is CCCCc1nc2ccccc2n2c(-c3ccc(C)cc3)c3c(=O)n(C)c(=O)n(C)c3c12.
What is the InChIKey of 9-butyl-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
The InChIKey is QTTKEOKOKWCUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-5-6-9-19-23-24-21(25(31)29(4)26(32)28(24)3)22(17-14-12-16(2)13-15-17)30(23)20-11-8-7-10-18(20)27-19/h7-8,10-15H,5-6,9H2,1-4H3.
What are the key properties of 9-butyl-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
9-butyl-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione has a molecular weight of 426.52 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione is sourced from PubChem (CID 5014916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).