12-tert-butyl-8,9-dimethyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene

C20H21N3 — CID 70651051

IUPAC12-tert-butyl-8,9-dimethyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene
SMILESCc1c(C)n2c(nc3ccnc(C(C)(C)C)c32)c2ccccc12
InChIInChI=1S/C20H21N3/c1-12-13(2)23-17-16(10-11-21-18(17)20(3,4)5)22-19(23)15-9-7-6-8-14(12)15/h6-11H,1-5H3
InChIKeyNCGYCOQNPNWWQD-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.95
Rot. Bonds

About 12-tert-butyl-8,9-dimethyl-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-8,9-dimethyl-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 70651051) has the molecular formula C20H21N3 and a molecular weight of 303.41 g/mol. Its IUPAC name is 12-tert-butyl-8,9-dimethyl-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-8,9-dimethyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene
PubChem CID70651051
Molecular FormulaC20H21N3
Molecular Weight303.41 g/mol
Exact Mass303.17
IUPAC Name12-tert-butyl-8,9-dimethyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene
SMILESCc1c(C)n2c(nc3ccnc(C(C)(C)C)c32)c2ccccc12
InChIInChI=1S/C20H21N3/c1-12-13(2)23-17-16(10-11-21-18(17)20(3,4)5)22-19(23)15-9-7-6-8-14(12)15/h6-11H,1-5H3
InChIKeyNCGYCOQNPNWWQD-UHFFFAOYSA-N
XLogP4.95
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-tert-butyl-8,9-dimethyl-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-8,9-dimethyl-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-8,9-dimethyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene (CID 70651051) is 12-tert-butyl-8,9-dimethyl-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-8,9-dimethyl-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-8,9-dimethyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene is Cc1c(C)n2c(nc3ccnc(C(C)(C)C)c32)c2ccccc12.
What is the InChIKey of 12-tert-butyl-8,9-dimethyl-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 NCGYCOQNPNWWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3/c1-12-13(2)23-17-16(10-11-21-18(17)20(3,4)5)22-19(23)15-9-7-6-8-14(12)15/h6-11H,1-5H3.
What are the key properties of 12-tert-butyl-8,9-dimethyl-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-8,9-dimethyl-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 303.41 g/mol, XLogP of 4.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-tert-butyl-8,9-dimethyl-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 70651051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).