2,2,3,5-tetramethyl-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione

C26H30N4O2 — CID 166809640

IUPAC2,2,3,5-tetramethyl-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione
SMILESCC(C)C(=O)C(C)C(C)(C)C(=O)N1Cc2ccccc2-c2c(nnn2C)-c2ccccc21
InChIInChI=1S/C26H30N4O2/c1-16(2)24(31)17(3)26(4,5)25(32)30-15-18-11-7-8-12-19(18)23-22(27-28-29(23)6)20-13-9-10-14-21(20)30/h7-14,16-17H,15H2,1-6H3
InChIKeyXEJJNBGWQSRPDF-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.88
Rot. Bonds4

About 2,2,3,5-tetramethyl-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione

2,2,3,5-tetramethyl-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione (PubChem CID 166809640) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2,2,3,5-tetramethyl-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione.

Molecular Properties

Compound Name2,2,3,5-tetramethyl-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione
PubChem CID166809640
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name2,2,3,5-tetramethyl-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione
SMILESCC(C)C(=O)C(C)C(C)(C)C(=O)N1Cc2ccccc2-c2c(nnn2C)-c2ccccc21
InChIInChI=1S/C26H30N4O2/c1-16(2)24(31)17(3)26(4,5)25(32)30-15-18-11-7-8-12-19(18)23-22(27-28-29(23)6)20-13-9-10-14-21(20)30/h7-14,16-17H,15H2,1-6H3
InChIKeyXEJJNBGWQSRPDF-UHFFFAOYSA-N
XLogP4.88
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2,3,5-tetramethyl-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione with MolForge

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Related Compounds

3-(heptan-4-ylamino)-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)propan-1-one
CID 166809491
1-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone
CID 155178454
5-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione;4-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)pentane-1,3-dione
CID 158538999
1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpentan-1-one
CID 138712585
13-fluoro-5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 129301875
2,2-dimethyl-1-(20-methyl-1,2,3,11-tetrazapentacyclo[15.2.1.04,19.05,10.013,18]icosa-2,4(19),5,7,9,13(18),14,16-octaen-11-yl)propan-1-one
CID 170221367
5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;propane
CID 153397893
2-[13-(2,2-dimethylpropanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethyl N-[5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]carbamate
CID 170192108
5-[13-(6-cyclopropyl-2,2,5,5-tetramethyl-6-oxohexanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]pentanamide
CID 176696063
5-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)-N-propan-2-ylpentanamide
CID 156682114
1-(3-methyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)ethanone
CID 122647222
ethane;formaldehyde;3,13,17-trimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2(6),4,7,9,11,16,18-octaene
CID 142383787

Frequently Asked Questions

What is the IUPAC name of 2,2,3,5-tetramethyl-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione?
The IUPAC name of 2,2,3,5-tetramethyl-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione (CID 166809640) is 2,2,3,5-tetramethyl-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione.
What is the SMILES notation for 2,2,3,5-tetramethyl-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione?
The canonical SMILES for 2,2,3,5-tetramethyl-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione is CC(C)C(=O)C(C)C(C)(C)C(=O)N1Cc2ccccc2-c2c(nnn2C)-c2ccccc21.
What is the InChIKey of 2,2,3,5-tetramethyl-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione?
The InChIKey is XEJJNBGWQSRPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-16(2)24(31)17(3)26(4,5)25(32)30-15-18-11-7-8-12-19(18)23-22(27-28-29(23)6)20-13-9-10-14-21(20)30/h7-14,16-17H,15H2,1-6H3.
What are the key properties of 2,2,3,5-tetramethyl-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione?
2,2,3,5-tetramethyl-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione has a molecular weight of 430.55 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,5-tetramethyl-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione is sourced from PubChem (CID 166809640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).