10,12,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene

C21H20N2 — CID 118933114

IUPAC10,12,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
SMILESCc1nc2c3ccccc3c3c(C)ccc4c3n2c1C(C)(C)C4
InChIInChI=1S/C21H20N2/c1-12-9-10-14-11-21(3,4)19-13(2)22-20-16-8-6-5-7-15(16)17(12)18(14)23(19)20/h5-10H,11H2,1-4H3
InChIKeyJZSDRTXZLHJIKJ-UHFFFAOYSA-N
MW300.40 g/mol
LogP5.09
Rot. Bonds

About 10,12,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene

10,12,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene (PubChem CID 118933114) has the molecular formula C21H20N2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 10,12,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene.

Molecular Properties

Compound Name10,12,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
PubChem CID118933114
Molecular FormulaC21H20N2
Molecular Weight300.40 g/mol
Exact Mass300.16
IUPAC Name10,12,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
SMILESCc1nc2c3ccccc3c3c(C)ccc4c3n2c1C(C)(C)C4
InChIInChI=1S/C21H20N2/c1-12-9-10-14-11-21(3,4)19-13(2)22-20-16-8-6-5-7-15(16)17(12)18(14)23(19)20/h5-10H,11H2,1-4H3
InChIKeyJZSDRTXZLHJIKJ-UHFFFAOYSA-N
XLogP5.09
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.40
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10,12,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,12,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The IUPAC name of 10,12,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene (CID 118933114) is 10,12,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene.
What is the SMILES notation for 10,12,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The canonical SMILES for 10,12,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene is Cc1nc2c3ccccc3c3c(C)ccc4c3n2c1C(C)(C)C4.
What is the InChIKey of 10,12,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The InChIKey is JZSDRTXZLHJIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2/c1-12-9-10-14-11-21(3,4)19-13(2)22-20-16-8-6-5-7-15(16)17(12)18(14)23(19)20/h5-10H,11H2,1-4H3.
What are the key properties of 10,12,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
10,12,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene has a molecular weight of 300.40 g/mol, XLogP of 5.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene is sourced from PubChem (CID 118933114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).