14-(4-tert-butylphenyl)-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,12-hexaen-15-one

C26H26N2O — CID 102143729

IUPAC14-(4-tert-butylphenyl)-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,12-hexaen-15-one
SMILESCC1(C)C=C2c3c(nc4ccccc4c3C(=O)N2c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C26H26N2O/c1-25(2,3)16-10-12-17(13-11-16)28-21-15-26(4,5)14-20-23(21)22(24(28)29)18-8-6-7-9-19(18)27-20/h6-13,15H,14H2,1-5H3
InChIKeyNZTRSWAQGCNFMT-UHFFFAOYSA-N
MW382.51 g/mol
LogP6.12
Rot. Bonds1

About 14-(4-tert-butylphenyl)-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,12-hexaen-15-one

14-(4-tert-butylphenyl)-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,12-hexaen-15-one (PubChem CID 102143729) has the molecular formula C26H26N2O and a molecular weight of 382.51 g/mol. Its IUPAC name is 14-(4-tert-butylphenyl)-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,12-hexaen-15-one.

Molecular Properties

Compound Name14-(4-tert-butylphenyl)-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,12-hexaen-15-one
PubChem CID102143729
Molecular FormulaC26H26N2O
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC Name14-(4-tert-butylphenyl)-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,12-hexaen-15-one
SMILESCC1(C)C=C2c3c(nc4ccccc4c3C(=O)N2c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C26H26N2O/c1-25(2,3)16-10-12-17(13-11-16)28-21-15-26(4,5)14-20-23(21)22(24(28)29)18-8-6-7-9-19(18)27-20/h6-13,15H,14H2,1-5H3
InChIKeyNZTRSWAQGCNFMT-UHFFFAOYSA-N
XLogP6.12
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14-(4-tert-butylphenyl)-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,12-hexaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(4-tert-butylphenyl)-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,12-hexaen-15-one?
The IUPAC name of 14-(4-tert-butylphenyl)-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,12-hexaen-15-one (CID 102143729) is 14-(4-tert-butylphenyl)-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,12-hexaen-15-one.
What is the SMILES notation for 14-(4-tert-butylphenyl)-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,12-hexaen-15-one?
The canonical SMILES for 14-(4-tert-butylphenyl)-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,12-hexaen-15-one is CC1(C)C=C2c3c(nc4ccccc4c3C(=O)N2c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 14-(4-tert-butylphenyl)-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,12-hexaen-15-one?
The InChIKey is NZTRSWAQGCNFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O/c1-25(2,3)16-10-12-17(13-11-16)28-21-15-26(4,5)14-20-23(21)22(24(28)29)18-8-6-7-9-19(18)27-20/h6-13,15H,14H2,1-5H3.
What are the key properties of 14-(4-tert-butylphenyl)-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,12-hexaen-15-one?
14-(4-tert-butylphenyl)-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,12-hexaen-15-one has a molecular weight of 382.51 g/mol, XLogP of 6.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-tert-butylphenyl)-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,12-hexaen-15-one is sourced from PubChem (CID 102143729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).