3-methyl-8,19-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene

C20H14N2 — CID 170363364

IUPAC3-methyl-8,19-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
SMILESCC1c2cccnc2-c2ccc3ccc4ccncc4c3c21
InChIInChI=1S/C20H14N2/c1-12-15-3-2-9-22-20(15)16-7-6-14-5-4-13-8-10-21-11-17(13)19(14)18(12)16/h2-12H,1H3
InChIKeyRAOCJPDNMCHSLT-UHFFFAOYSA-N
MW282.35 g/mol
LogP4.92
Rot. Bonds

About 3-methyl-8,19-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene

3-methyl-8,19-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene (PubChem CID 170363364) has the molecular formula C20H14N2 and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-methyl-8,19-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene.

Molecular Properties

Compound Name3-methyl-8,19-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
PubChem CID170363364
Molecular FormulaC20H14N2
Molecular Weight282.35 g/mol
Exact Mass282.12
IUPAC Name3-methyl-8,19-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
SMILESCC1c2cccnc2-c2ccc3ccc4ccncc4c3c21
InChIInChI=1S/C20H14N2/c1-12-15-3-2-9-22-20(15)16-7-6-14-5-4-13-8-10-21-11-17(13)19(14)18(12)16/h2-12H,1H3
InChIKeyRAOCJPDNMCHSLT-UHFFFAOYSA-N
XLogP4.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8,19-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene?
The IUPAC name of 3-methyl-8,19-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene (CID 170363364) is 3-methyl-8,19-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene.
What is the SMILES notation for 3-methyl-8,19-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene?
The canonical SMILES for 3-methyl-8,19-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene is CC1c2cccnc2-c2ccc3ccc4ccncc4c3c21.
What is the InChIKey of 3-methyl-8,19-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene?
The InChIKey is RAOCJPDNMCHSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2/c1-12-15-3-2-9-22-20(15)16-7-6-14-5-4-13-8-10-21-11-17(13)19(14)18(12)16/h2-12H,1H3.
What are the key properties of 3-methyl-8,19-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene?
3-methyl-8,19-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene has a molecular weight of 282.35 g/mol, XLogP of 4.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8,19-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene is sourced from PubChem (CID 170363364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).