3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2,4,6-tetraene

C19H24N2 — CID 142811541

IUPAC3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2,4,6-tetraene
SMILESC1=CCC2C(=C1)N=C1C3=C4CCCCC4CCN3CCC12
InChIInChI=1S/C19H24N2/c1-2-6-14-13(5-1)9-11-21-12-10-16-15-7-3-4-8-17(15)20-18(16)19(14)21/h3-4,8,13,15-16H,1-2,5-7,9-12H2
InChIKeyWFUILJDMPXAYCP-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.07
Rot. Bonds

About 3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2,4,6-tetraene

3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2,4,6-tetraene (PubChem CID 142811541) has the molecular formula C19H24N2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2,4,6-tetraene.

Molecular Properties

Compound Name3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2,4,6-tetraene
PubChem CID142811541
Molecular FormulaC19H24N2
Molecular Weight280.41 g/mol
Exact Mass280.19
IUPAC Name3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2,4,6-tetraene
SMILESC1=CCC2C(=C1)N=C1C3=C4CCCCC4CCN3CCC12
InChIInChI=1S/C19H24N2/c1-2-6-14-13(5-1)9-11-21-12-10-16-15-7-3-4-8-17(15)20-18(16)19(14)21/h3-4,8,13,15-16H,1-2,5-7,9-12H2
InChIKeyWFUILJDMPXAYCP-UHFFFAOYSA-N
XLogP4.07
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2,4,6-tetraene?
The IUPAC name of 3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2,4,6-tetraene (CID 142811541) is 3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2,4,6-tetraene.
What is the SMILES notation for 3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2,4,6-tetraene?
The canonical SMILES for 3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2,4,6-tetraene is C1=CCC2C(=C1)N=C1C3=C4CCCCC4CCN3CCC12.
What is the InChIKey of 3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2,4,6-tetraene?
The InChIKey is WFUILJDMPXAYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2/c1-2-6-14-13(5-1)9-11-21-12-10-16-15-7-3-4-8-17(15)20-18(16)19(14)21/h3-4,8,13,15-16H,1-2,5-7,9-12H2.
What are the key properties of 3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2,4,6-tetraene?
3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2,4,6-tetraene has a molecular weight of 280.41 g/mol, XLogP of 4.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2,4,6-tetraene is sourced from PubChem (CID 142811541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).