15-tert-butyl-9-methyl-11-phenyl-9-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

C27H32N4 — CID 152849898

IUPAC15-tert-butyl-9-methyl-11-phenyl-9-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESCCCC1(C)Cc2ccccc2N2c3nc(C(C)(C)C)cnc3N(c3ccccc3)C21
InChIInChI=1S/C27H32N4/c1-6-16-27(5)17-19-12-10-11-15-21(19)31-24-23(28-18-22(29-24)26(2,3)4)30(25(27)31)20-13-8-7-9-14-20/h7-15,18,25H,6,16-17H2,1-5H3
InChIKeyTUZCOZGAQNCAFQ-UHFFFAOYSA-N
MW412.58 g/mol
LogP6.75
Rot. Bonds3

About 15-tert-butyl-9-methyl-11-phenyl-9-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

15-tert-butyl-9-methyl-11-phenyl-9-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (PubChem CID 152849898) has the molecular formula C27H32N4 and a molecular weight of 412.58 g/mol. Its IUPAC name is 15-tert-butyl-9-methyl-11-phenyl-9-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.

Molecular Properties

Compound Name15-tert-butyl-9-methyl-11-phenyl-9-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
PubChem CID152849898
Molecular FormulaC27H32N4
Molecular Weight412.58 g/mol
Exact Mass412.26
IUPAC Name15-tert-butyl-9-methyl-11-phenyl-9-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESCCCC1(C)Cc2ccccc2N2c3nc(C(C)(C)C)cnc3N(c3ccccc3)C21
InChIInChI=1S/C27H32N4/c1-6-16-27(5)17-19-12-10-11-15-21(19)31-24-23(28-18-22(29-24)26(2,3)4)30(25(27)31)20-13-8-7-9-14-20/h7-15,18,25H,6,16-17H2,1-5H3
InChIKeyTUZCOZGAQNCAFQ-UHFFFAOYSA-N
XLogP6.75
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-tert-butyl-9-methyl-11-phenyl-9-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-9-methyl-11-phenyl-9-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The IUPAC name of 15-tert-butyl-9-methyl-11-phenyl-9-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (CID 152849898) is 15-tert-butyl-9-methyl-11-phenyl-9-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.
What is the SMILES notation for 15-tert-butyl-9-methyl-11-phenyl-9-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The canonical SMILES for 15-tert-butyl-9-methyl-11-phenyl-9-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is CCCC1(C)Cc2ccccc2N2c3nc(C(C)(C)C)cnc3N(c3ccccc3)C21.
What is the InChIKey of 15-tert-butyl-9-methyl-11-phenyl-9-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The InChIKey is TUZCOZGAQNCAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4/c1-6-16-27(5)17-19-12-10-11-15-21(19)31-24-23(28-18-22(29-24)26(2,3)4)30(25(27)31)20-13-8-7-9-14-20/h7-15,18,25H,6,16-17H2,1-5H3.
What are the key properties of 15-tert-butyl-9-methyl-11-phenyl-9-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
15-tert-butyl-9-methyl-11-phenyl-9-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene has a molecular weight of 412.58 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-tert-butyl-9-methyl-11-phenyl-9-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is sourced from PubChem (CID 152849898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).