12,18-dimethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

C21H16N2 — CID 143996049

IUPAC12,18-dimethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
SMILESCc1ccc2c(c1)nc1c3ccccc3c3cccc(C)c3n21
InChIInChI=1S/C21H16N2/c1-13-10-11-19-18(12-13)22-21-17-8-4-3-7-15(17)16-9-5-6-14(2)20(16)23(19)21/h3-12H,1-2H3
InChIKeyHKVCSIQXTKENOC-UHFFFAOYSA-N
MW296.37 g/mol
LogP5.41
Rot. Bonds

About 12,18-dimethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

12,18-dimethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 143996049) has the molecular formula C21H16N2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 12,18-dimethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name12,18-dimethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
PubChem CID143996049
Molecular FormulaC21H16N2
Molecular Weight296.37 g/mol
Exact Mass296.13
IUPAC Name12,18-dimethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
SMILESCc1ccc2c(c1)nc1c3ccccc3c3cccc(C)c3n21
InChIInChI=1S/C21H16N2/c1-13-10-11-19-18(12-13)22-21-17-8-4-3-7-15(17)16-9-5-6-14(2)20(16)23(19)21/h3-12H,1-2H3
InChIKeyHKVCSIQXTKENOC-UHFFFAOYSA-N
XLogP5.41
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.37
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12,18-dimethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,18-dimethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
The IUPAC name of 12,18-dimethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (CID 143996049) is 12,18-dimethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 12,18-dimethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 12,18-dimethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is Cc1ccc2c(c1)nc1c3ccccc3c3cccc(C)c3n21.
What is the InChIKey of 12,18-dimethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
The InChIKey is HKVCSIQXTKENOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2/c1-13-10-11-19-18(12-13)22-21-17-8-4-3-7-15(17)16-9-5-6-14(2)20(16)23(19)21/h3-12H,1-2H3.
What are the key properties of 12,18-dimethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
12,18-dimethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 296.37 g/mol, XLogP of 5.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,18-dimethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 143996049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).