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

C23H32N4 — CID 153397893

IUPAC5,13-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
SMILESCCC.CCC.CN1Cc2ccccc2-c2nnn(C)c2-c2ccccc21
InChIInChI=1S/C17H16N4.2C3H8/c1-20-11-12-7-3-4-8-13(12)16-17(21(2)19-18-16)14-9-5-6-10-15(14)20;2*1-3-2/h3-10H,11H2,1-2H3;2*3H2,1-2H3
InChIKeyBKXFMCJSNDIXLH-UHFFFAOYSA-N
MW364.54 g/mol
LogP5.93
Rot. Bonds

About 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

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 (PubChem CID 153397893) has the molecular formula C23H32N4 and a molecular weight of 364.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,13-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
PubChem CID153397893
Molecular FormulaC23H32N4
Molecular Weight364.54 g/mol
Exact Mass364.26
IUPAC Name5,13-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
SMILESCCC.CCC.CN1Cc2ccccc2-c2nnn(C)c2-c2ccccc21
InChIInChI=1S/C17H16N4.2C3H8/c1-20-11-12-7-3-4-8-13(12)16-17(21(2)19-18-16)14-9-5-6-10-15(14)20;2*1-3-2/h3-10H,11H2,1-2H3;2*3H2,1-2H3
InChIKeyBKXFMCJSNDIXLH-UHFFFAOYSA-N
XLogP5.93
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.54
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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-heptaene;ethane
CID 176713333
bis(3,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene);bis(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);bis(3,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-14-one);bis(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-octaen-14-one);bis(3,14-dimethyl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene);bis(5,13-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene);bis(5,14-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene)
CID 157201739
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
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
3,13-dimethyl-3,4,5-triaza-13-boratetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene
CID 174019778
3,11-dimethyl-3,11-diazatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaene;ethane
CID 142452538
ethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine
CID 155741393
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
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
14-methyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),8,10,12,16,18-heptaene
CID 171814428

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC.CCC.CN1Cc2ccccc2-c2nnn(C)c2-c2ccccc21.
What is the InChIKey of 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?
The InChIKey is BKXFMCJSNDIXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4.2C3H8/c1-20-11-12-7-3-4-8-13(12)16-17(21(2)19-18-16)14-9-5-6-10-15(14)20;2*1-3-2/h3-10H,11H2,1-2H3;2*3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 364.54 g/mol, XLogP of 5.93, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153397893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).