1-(5-tert-butyl-6-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)ethanone

C22H26N4O — CID 134565139

IUPAC1-(5-tert-butyl-6-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)ethanone
SMILESCC(=O)N1Cc2ccccc2C2N=NN(C(C)(C)C)C2(C)c2ccccc21
InChIInChI=1S/C22H26N4O/c1-15(27)25-14-16-10-6-7-11-17(16)20-22(5,18-12-8-9-13-19(18)25)26(24-23-20)21(2,3)4/h6-13,20H,14H2,1-5H3
InChIKeyUPVBZQURUFVDDP-UHFFFAOYSA-N
MW362.48 g/mol
LogP4.99
Rot. Bonds

About 1-(5-tert-butyl-6-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)ethanone

1-(5-tert-butyl-6-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)ethanone (PubChem CID 134565139) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-(5-tert-butyl-6-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)ethanone.

Molecular Properties

Compound Name1-(5-tert-butyl-6-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)ethanone
PubChem CID134565139
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name1-(5-tert-butyl-6-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)ethanone
SMILESCC(=O)N1Cc2ccccc2C2N=NN(C(C)(C)C)C2(C)c2ccccc21
InChIInChI=1S/C22H26N4O/c1-15(27)25-14-16-10-6-7-11-17(16)20-22(5,18-12-8-9-13-19(18)25)26(24-23-20)21(2,3)4/h6-13,20H,14H2,1-5H3
InChIKeyUPVBZQURUFVDDP-UHFFFAOYSA-N
XLogP4.99
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(5-tert-butyl-6-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)ethanone with MolForge

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Related Compounds

1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl)ethanone
CID 123352903
1-[11-[3-(dimethylamino)propyl]-6,11-dihydrobenzo[c][1]benzazepin-5-yl]ethanone
CID 3052831
ethane;propane;2,4,4-trimethyl-1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)hexane-1,5-dione
CID 176682026
1-(4-amino-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 59657880
1-spiro[2H-indole-3,1'-cyclopentane]-1-ylethanone
CID 3039209
1-(2,5-dihydro-1-benzazepin-1-yl)ethanone
CID 24808305
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
1-(4-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 110709451
(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-phenylmethanone
CID 71830919
1-(3-hydrazinylidene-2H-indol-1-yl)ethanone
CID 85441037
1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96749190
1-[(11Z)-5H-pyrido[3,2-c][1]benzazocin-6-yl]ethanone
CID 11345701

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-6-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)ethanone?
The IUPAC name of 1-(5-tert-butyl-6-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)ethanone (CID 134565139) is 1-(5-tert-butyl-6-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)ethanone.
What is the SMILES notation for 1-(5-tert-butyl-6-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)ethanone?
The canonical SMILES for 1-(5-tert-butyl-6-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)ethanone is CC(=O)N1Cc2ccccc2C2N=NN(C(C)(C)C)C2(C)c2ccccc21.
What is the InChIKey of 1-(5-tert-butyl-6-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)ethanone?
The InChIKey is UPVBZQURUFVDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-15(27)25-14-16-10-6-7-11-17(16)20-22(5,18-12-8-9-13-19(18)25)26(24-23-20)21(2,3)4/h6-13,20H,14H2,1-5H3.
What are the key properties of 1-(5-tert-butyl-6-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)ethanone?
1-(5-tert-butyl-6-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)ethanone has a molecular weight of 362.48 g/mol, XLogP of 4.99, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-6-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)ethanone is sourced from PubChem (CID 134565139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).