12-tert-butyl-6-methyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene

C19H19N3 — CID 70651807

IUPAC12-tert-butyl-6-methyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene
SMILESCc1cccc2c1ccn1c2nc2ccnc(C(C)(C)C)c21
InChIInChI=1S/C19H19N3/c1-12-6-5-7-14-13(12)9-11-22-16-15(21-18(14)22)8-10-20-17(16)19(2,3)4/h5-11H,1-4H3
InChIKeyAXSQNFXDARSUMA-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.64
Rot. Bonds

About 12-tert-butyl-6-methyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene

12-tert-butyl-6-methyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene (PubChem CID 70651807) has the molecular formula C19H19N3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 12-tert-butyl-6-methyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene.

Molecular Properties

Compound Name12-tert-butyl-6-methyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene
PubChem CID70651807
Molecular FormulaC19H19N3
Molecular Weight289.38 g/mol
Exact Mass289.16
IUPAC Name12-tert-butyl-6-methyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene
SMILESCc1cccc2c1ccn1c2nc2ccnc(C(C)(C)C)c21
InChIInChI=1S/C19H19N3/c1-12-6-5-7-14-13(12)9-11-22-16-15(21-18(14)22)8-10-20-17(16)19(2,3)4/h5-11H,1-4H3
InChIKeyAXSQNFXDARSUMA-UHFFFAOYSA-N
XLogP4.64
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-tert-butyl-6-methyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-tert-butyl-6-methyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene?
The IUPAC name of 12-tert-butyl-6-methyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene (CID 70651807) is 12-tert-butyl-6-methyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene.
What is the SMILES notation for 12-tert-butyl-6-methyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene?
The canonical SMILES for 12-tert-butyl-6-methyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene is Cc1cccc2c1ccn1c2nc2ccnc(C(C)(C)C)c21.
What is the InChIKey of 12-tert-butyl-6-methyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene?
The InChIKey is AXSQNFXDARSUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3/c1-12-6-5-7-14-13(12)9-11-22-16-15(21-18(14)22)8-10-20-17(16)19(2,3)4/h5-11H,1-4H3.
What are the key properties of 12-tert-butyl-6-methyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene?
12-tert-butyl-6-methyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene has a molecular weight of 289.38 g/mol, XLogP of 4.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-tert-butyl-6-methyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene is sourced from PubChem (CID 70651807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).