17-(2,2-dimethylpropyl)-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C21H21N3O2 — CID 2802754

IUPAC17-(2,2-dimethylpropyl)-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC(C)(C)Cn1c(=O)n2n(c1=O)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C21H21N3O2/c1-21(2,3)12-22-19(25)23-17-13-8-4-5-9-14(13)18(24(23)20(22)26)16-11-7-6-10-15(16)17/h4-11,17-18H,12H2,1-3H3
InChIKeyQBEIXTBHOVJUJW-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.76
Rot. Bonds1

About 17-(2,2-dimethylpropyl)-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-(2,2-dimethylpropyl)-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 2802754) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 17-(2,2-dimethylpropyl)-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name17-(2,2-dimethylpropyl)-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID2802754
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name17-(2,2-dimethylpropyl)-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC(C)(C)Cn1c(=O)n2n(c1=O)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C21H21N3O2/c1-21(2,3)12-22-19(25)23-17-13-8-4-5-9-14(13)18(24(23)20(22)26)16-11-7-6-10-15(16)17/h4-11,17-18H,12H2,1-3H3
InChIKeyQBEIXTBHOVJUJW-UHFFFAOYSA-N
XLogP2.76
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17-(2,2-dimethylpropyl)-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

17-Phenyl-15,17,19-triazapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2844431
(2S,15R)-25-methyl-5-(trifluoromethyl)-23,25,27-triazaheptacyclo[14.6.5.02,15.03,8.09,14.017,22.023,27]heptacosa-3(8),4,6,9,11,13,17,19,21-nonaene-24,26-dione
CID 177854232
17-[[Dimethyl(oxo)-lambda6-sulfanylidene]amino]-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 396799
11-Methyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione
CID 13641377
17-[2,6-Di(propan-2-yl)phenyl]-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101952501
11-Methyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione
CID 132572192
1,17-Diphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 139242463
1-Methyl-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 139254775
4,11-Dimethyl-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
CID 164669545
(2S,15R)-25-methyl-23,25,27-triazaheptacyclo[14.6.5.02,15.03,8.09,14.017,22.023,27]heptacosa-3,5,7,9,11,13,17,19,21-nonaene-24,26-dione
CID 176434429
(2S,19R)-29-methyl-27,29,31-triazaoctacyclo[18.6.5.02,19.03,12.06,11.013,18.021,26.027,31]hentriaconta-3(12),4,6,8,10,13,15,17,21,23,25-undecaene-28,30-dione
CID 176434431
15-Methyl-13,15,17-triazapentacyclo[10.5.2.02,11.03,8.013,17]nonadeca-2(11),3,5,7,9-pentaene-14,16-dione
CID 177854109

Frequently Asked Questions

What is the IUPAC name of 17-(2,2-dimethylpropyl)-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 17-(2,2-dimethylpropyl)-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 2802754) is 17-(2,2-dimethylpropyl)-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 17-(2,2-dimethylpropyl)-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 17-(2,2-dimethylpropyl)-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CC(C)(C)Cn1c(=O)n2n(c1=O)C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 17-(2,2-dimethylpropyl)-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is QBEIXTBHOVJUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-21(2,3)12-22-19(25)23-17-13-8-4-5-9-14(13)18(24(23)20(22)26)16-11-7-6-10-15(16)17/h4-11,17-18H,12H2,1-3H3.
What are the key properties of 17-(2,2-dimethylpropyl)-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-(2,2-dimethylpropyl)-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 347.42 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,2-dimethylpropyl)-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 2802754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).