3,5,11-trimethyl-8-phenyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene

C16H17N5 — CID 14006577

IUPAC3,5,11-trimethyl-8-phenyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene
SMILESCc1nn(C)c2c1N=C(c1ccccc1)N1CC(C)N=C21
InChIInChI=1S/C16H17N5/c1-10-9-21-15(12-7-5-4-6-8-12)18-13-11(2)19-20(3)14(13)16(21)17-10/h4-8,10H,9H2,1-3H3
InChIKeyXDQSXMGVPRKYGX-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.27
Rot. Bonds1

About 3,5,11-trimethyl-8-phenyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene

3,5,11-trimethyl-8-phenyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene (PubChem CID 14006577) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 3,5,11-trimethyl-8-phenyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene.

Molecular Properties

Compound Name3,5,11-trimethyl-8-phenyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene
PubChem CID14006577
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name3,5,11-trimethyl-8-phenyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene
SMILESCc1nn(C)c2c1N=C(c1ccccc1)N1CC(C)N=C21
InChIInChI=1S/C16H17N5/c1-10-9-21-15(12-7-5-4-6-8-12)18-13-11(2)19-20(3)14(13)16(21)17-10/h4-8,10H,9H2,1-3H3
InChIKeyXDQSXMGVPRKYGX-UHFFFAOYSA-N
XLogP2.27
TPSA45.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5,11-trimethyl-8-phenyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene?
The IUPAC name of 3,5,11-trimethyl-8-phenyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene (CID 14006577) is 3,5,11-trimethyl-8-phenyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene.
What is the SMILES notation for 3,5,11-trimethyl-8-phenyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene?
The canonical SMILES for 3,5,11-trimethyl-8-phenyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene is Cc1nn(C)c2c1N=C(c1ccccc1)N1CC(C)N=C21.
What is the InChIKey of 3,5,11-trimethyl-8-phenyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene?
The InChIKey is XDQSXMGVPRKYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-10-9-21-15(12-7-5-4-6-8-12)18-13-11(2)19-20(3)14(13)16(21)17-10/h4-8,10H,9H2,1-3H3.
What are the key properties of 3,5,11-trimethyl-8-phenyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene?
3,5,11-trimethyl-8-phenyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene has a molecular weight of 279.35 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,11-trimethyl-8-phenyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene is sourced from PubChem (CID 14006577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).