17,17-dimethyl-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.018,23]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),18,20,22-dodecaen-24-one

C26H17N3O — CID 164527812

IUPAC17,17-dimethyl-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.018,23]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),18,20,22-dodecaen-24-one
SMILESCC1(C)c2ccccc2C(=O)c2cc3c4ccncc4n4c5cnccc5c(c21)c34
InChIInChI=1S/C26H17N3O/c1-26(2)19-6-4-3-5-15(19)25(30)18-11-17-14-7-9-27-12-20(14)29-21-13-28-10-8-16(21)22(23(18)26)24(17)29/h3-13H,1-2H3
InChIKeyAIBLGEKPOLKAJE-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.50
Rot. Bonds

About 17,17-dimethyl-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.018,23]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),18,20,22-dodecaen-24-one

17,17-dimethyl-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.018,23]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),18,20,22-dodecaen-24-one (PubChem CID 164527812) has the molecular formula C26H17N3O and a molecular weight of 387.44 g/mol. Its IUPAC name is 17,17-dimethyl-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.018,23]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),18,20,22-dodecaen-24-one.

Molecular Properties

Compound Name17,17-dimethyl-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.018,23]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),18,20,22-dodecaen-24-one
PubChem CID164527812
Molecular FormulaC26H17N3O
Molecular Weight387.44 g/mol
Exact Mass387.14
IUPAC Name17,17-dimethyl-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.018,23]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),18,20,22-dodecaen-24-one
SMILESCC1(C)c2ccccc2C(=O)c2cc3c4ccncc4n4c5cnccc5c(c21)c34
InChIInChI=1S/C26H17N3O/c1-26(2)19-6-4-3-5-15(19)25(30)18-11-17-14-7-9-27-12-20(14)29-21-13-28-10-8-16(21)22(23(18)26)24(17)29/h3-13H,1-2H3
InChIKeyAIBLGEKPOLKAJE-UHFFFAOYSA-N
XLogP5.50
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 17,17-dimethyl-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.018,23]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),18,20,22-dodecaen-24-one with MolForge

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Related Compounds

17,17-dimethyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2(7),3,5,9(14),10,12,15(26),16(24),18,20,22-dodecaene-5,11-dicarbonitrile
CID 164528712
17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one
CID 167116413
17,17-dimethyl-4,12-di(propan-2-yl)-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2(7),3,5,9(14),10,12,15(26),16(24),18,20,22-dodecaene
CID 176726676
24-oxa-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one
CID 164528151
26,26-dimethyl-1-azaheptadecacyclo[33.22.1.02,23.04,21.06,20.07,12.013,20.014,19.024,58.025,33.027,32.036,57.038,55.039,46.039,53.040,45.047,52]octapentaconta-2,4(21),7,9,11,14,16,18,22,24(58),25(33),27,29,31,34,36,38(55),40,42,44,47,49,51,56-tetracosaene-5,54-dione
CID 167125452
9,11-bis(2,6-diphenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene
CID 164528222
11,11,33-trimethyl-21,33-diazanonacyclo[19.10.1.113,16.02,14.04,12.05,10.015,20.022,27.028,32]tritriaconta-1(31),2,4(12),5,7,9,13,15,17,19,22,24,26,28(32),29-pentadecaene
CID 157173756
24-phenyl-5,8,11,24-tetrazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one
CID 164528148
18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 122464173
ethane;7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene
CID 164528071
30,30-dimethyl-9-oxa-19-azanonacyclo[17.13.1.02,10.03,8.012,33.013,18.020,32.023,31.024,29]tritriaconta-1(33),2(10),3,5,7,11,13,15,17,20(32),21,23(31),24,26,28-pentadecaene
CID 146376197
ethane;10-[4-(4-phenylphenyl)phenyl]-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 164528208

Frequently Asked Questions

What is the IUPAC name of 17,17-dimethyl-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.018,23]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),18,20,22-dodecaen-24-one?
The IUPAC name of 17,17-dimethyl-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.018,23]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),18,20,22-dodecaen-24-one (CID 164527812) is 17,17-dimethyl-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.018,23]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),18,20,22-dodecaen-24-one.
What is the SMILES notation for 17,17-dimethyl-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.018,23]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),18,20,22-dodecaen-24-one?
The canonical SMILES for 17,17-dimethyl-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.018,23]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),18,20,22-dodecaen-24-one is CC1(C)c2ccccc2C(=O)c2cc3c4ccncc4n4c5cnccc5c(c21)c34.
What is the InChIKey of 17,17-dimethyl-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.018,23]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),18,20,22-dodecaen-24-one?
The InChIKey is AIBLGEKPOLKAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3O/c1-26(2)19-6-4-3-5-15(19)25(30)18-11-17-14-7-9-27-12-20(14)29-21-13-28-10-8-16(21)22(23(18)26)24(17)29/h3-13H,1-2H3.
What are the key properties of 17,17-dimethyl-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.018,23]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),18,20,22-dodecaen-24-one?
17,17-dimethyl-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.018,23]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),18,20,22-dodecaen-24-one has a molecular weight of 387.44 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17,17-dimethyl-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.018,23]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),18,20,22-dodecaen-24-one is sourced from PubChem (CID 164527812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).