12,12-dimethyl-3,5,10,14,19,21-hexazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene

C17H12N6 — CID 164705452

IUPAC12,12-dimethyl-3,5,10,14,19,21-hexazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene
SMILESCC1(C)c2nc3cccnc3nc2-c2nc3ncccc3nc21
InChIInChI=1S/C17H12N6/c1-17(2)13-11(22-15-9(20-13)5-3-7-18-15)12-14(17)21-10-6-4-8-19-16(10)23-12/h3-8H,1-2H3
InChIKeyNXNSBUZGPAYRFF-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.67
Rot. Bonds

About 12,12-dimethyl-3,5,10,14,19,21-hexazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene

12,12-dimethyl-3,5,10,14,19,21-hexazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene (PubChem CID 164705452) has the molecular formula C17H12N6 and a molecular weight of 300.32 g/mol. Its IUPAC name is 12,12-dimethyl-3,5,10,14,19,21-hexazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene.

Molecular Properties

Compound Name12,12-dimethyl-3,5,10,14,19,21-hexazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene
PubChem CID164705452
Molecular FormulaC17H12N6
Molecular Weight300.32 g/mol
Exact Mass300.11
IUPAC Name12,12-dimethyl-3,5,10,14,19,21-hexazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene
SMILESCC1(C)c2nc3cccnc3nc2-c2nc3ncccc3nc21
InChIInChI=1S/C17H12N6/c1-17(2)13-11(22-15-9(20-13)5-3-7-18-15)12-14(17)21-10-6-4-8-19-16(10)23-12/h3-8H,1-2H3
InChIKeyNXNSBUZGPAYRFF-UHFFFAOYSA-N
XLogP2.67
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12,12-dimethyl-3,5,10,14,19,21-hexazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-3,5,10,14,19,21-hexazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene?
The IUPAC name of 12,12-dimethyl-3,5,10,14,19,21-hexazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene (CID 164705452) is 12,12-dimethyl-3,5,10,14,19,21-hexazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene.
What is the SMILES notation for 12,12-dimethyl-3,5,10,14,19,21-hexazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene?
The canonical SMILES for 12,12-dimethyl-3,5,10,14,19,21-hexazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene is CC1(C)c2nc3cccnc3nc2-c2nc3ncccc3nc21.
What is the InChIKey of 12,12-dimethyl-3,5,10,14,19,21-hexazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene?
The InChIKey is NXNSBUZGPAYRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6/c1-17(2)13-11(22-15-9(20-13)5-3-7-18-15)12-14(17)21-10-6-4-8-19-16(10)23-12/h3-8H,1-2H3.
What are the key properties of 12,12-dimethyl-3,5,10,14,19,21-hexazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene?
12,12-dimethyl-3,5,10,14,19,21-hexazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene has a molecular weight of 300.32 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-3,5,10,14,19,21-hexazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene is sourced from PubChem (CID 164705452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).