13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene

C22H25N3 — CID 178014412

IUPAC13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
SMILESCCC(C)(C)n1nnc2c1-c1ccccc1C(C)Cc1ccccc1-2
InChIInChI=1S/C22H25N3/c1-5-22(3,4)25-21-19-13-9-8-11-17(19)15(2)14-16-10-6-7-12-18(16)20(21)23-24-25/h6-13,15H,5,14H2,1-4H3
InChIKeyYOMFNFWJRKGCLN-UHFFFAOYSA-N
MW331.46 g/mol
LogP5.42
Rot. Bonds2

About 13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene

13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene (PubChem CID 178014412) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene.

Molecular Properties

Compound Name13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
PubChem CID178014412
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
SMILESCCC(C)(C)n1nnc2c1-c1ccccc1C(C)Cc1ccccc1-2
InChIInChI=1S/C22H25N3/c1-5-22(3,4)25-21-19-13-9-8-11-17(19)15(2)14-16-10-6-7-12-18(16)20(21)23-24-25/h6-13,15H,5,14H2,1-4H3
InChIKeyYOMFNFWJRKGCLN-UHFFFAOYSA-N
XLogP5.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene with MolForge

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Related Compounds

13-methyl-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 144565989
13-methyl-5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 154625419
5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-amine
CID 166649921
13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 58435576
azidomethane;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;10-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne
CID 162080070
2-methyl-1-(5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one
CID 169014100
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
14-ethyl-3-methyl-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
CID 163386243
14-ethoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 149336565
(7Z)-7,8-bis(ethenyl)-3,9-dimethyl-3,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,7,11,13-hexaene;ethane;propane
CID 170771398
3-chloro-6-methyl-5,6-dihydrobenzo[h]cinnoline
CID 115419533
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

Frequently Asked Questions

What is the IUPAC name of 13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene?
The IUPAC name of 13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene (CID 178014412) is 13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene.
What is the SMILES notation for 13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene?
The canonical SMILES for 13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene is CCC(C)(C)n1nnc2c1-c1ccccc1C(C)Cc1ccccc1-2.
What is the InChIKey of 13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene?
The InChIKey is YOMFNFWJRKGCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3/c1-5-22(3,4)25-21-19-13-9-8-11-17(19)15(2)14-16-10-6-7-12-18(16)20(21)23-24-25/h6-13,15H,5,14H2,1-4H3.
What are the key properties of 13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene?
13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene has a molecular weight of 331.46 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene is sourced from PubChem (CID 178014412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).