1,5,13,18,18,19,19-heptamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),3,6,12,14,16-hexaene

C22H28N4 — CID 158229879

IUPAC1,5,13,18,18,19,19-heptamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),3,6,12,14,16-hexaene
SMILESCc1cccc2c1N1Cc3c(nc4n(C)ccn34)C1(C)C(C)(C)C2(C)C
InChIInChI=1S/C22H28N4/c1-14-9-8-10-15-17(14)26-13-16-18(23-19-24(7)11-12-25(16)19)22(26,6)21(4,5)20(15,2)3/h8-12H,13H2,1-7H3
InChIKeyKTNKBYGKKFDKKN-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.53
Rot. Bonds

About 1,5,13,18,18,19,19-heptamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),3,6,12,14,16-hexaene

1,5,13,18,18,19,19-heptamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),3,6,12,14,16-hexaene (PubChem CID 158229879) has the molecular formula C22H28N4 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1,5,13,18,18,19,19-heptamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),3,6,12,14,16-hexaene.

Molecular Properties

Compound Name1,5,13,18,18,19,19-heptamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),3,6,12,14,16-hexaene
PubChem CID158229879
Molecular FormulaC22H28N4
Molecular Weight348.49 g/mol
Exact Mass348.23
IUPAC Name1,5,13,18,18,19,19-heptamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),3,6,12,14,16-hexaene
SMILESCc1cccc2c1N1Cc3c(nc4n(C)ccn34)C1(C)C(C)(C)C2(C)C
InChIInChI=1S/C22H28N4/c1-14-9-8-10-15-17(14)26-13-16-18(23-19-24(7)11-12-25(16)19)22(26,6)21(4,5)20(15,2)3/h8-12H,13H2,1-7H3
InChIKeyKTNKBYGKKFDKKN-UHFFFAOYSA-N
XLogP4.53
TPSA25.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,5,13,18,18,19,19-heptamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),3,6,12,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,5,13,18,18,19,19-heptamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),3,6,12,14,16-hexaene?
The IUPAC name of 1,5,13,18,18,19,19-heptamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),3,6,12,14,16-hexaene (CID 158229879) is 1,5,13,18,18,19,19-heptamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),3,6,12,14,16-hexaene.
What is the SMILES notation for 1,5,13,18,18,19,19-heptamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),3,6,12,14,16-hexaene?
The canonical SMILES for 1,5,13,18,18,19,19-heptamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),3,6,12,14,16-hexaene is Cc1cccc2c1N1Cc3c(nc4n(C)ccn34)C1(C)C(C)(C)C2(C)C.
What is the InChIKey of 1,5,13,18,18,19,19-heptamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),3,6,12,14,16-hexaene?
The InChIKey is KTNKBYGKKFDKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4/c1-14-9-8-10-15-17(14)26-13-16-18(23-19-24(7)11-12-25(16)19)22(26,6)21(4,5)20(15,2)3/h8-12H,13H2,1-7H3.
What are the key properties of 1,5,13,18,18,19,19-heptamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),3,6,12,14,16-hexaene?
1,5,13,18,18,19,19-heptamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),3,6,12,14,16-hexaene has a molecular weight of 348.49 g/mol, XLogP of 4.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,13,18,18,19,19-heptamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),3,6,12,14,16-hexaene is sourced from PubChem (CID 158229879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).