3-(3,6-dihydro-2H-pyran-4-yl)-11-(2-methylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C21H25N3O — CID 167547433

IUPAC3-(3,6-dihydro-2H-pyran-4-yl)-11-(2-methylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC1CCCCC1c1cn2c3c(ncc2n1)CC=C3C1=CCOCC1
InChIInChI=1S/C21H25N3O/c1-14-4-2-3-5-16(14)19-13-24-20(23-19)12-22-18-7-6-17(21(18)24)15-8-10-25-11-9-15/h6,8,12-14,16H,2-5,7,9-11H2,1H3
InChIKeyZMNPHUCWWGOLSL-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.31
Rot. Bonds2

About 3-(3,6-dihydro-2H-pyran-4-yl)-11-(2-methylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

3-(3,6-dihydro-2H-pyran-4-yl)-11-(2-methylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 167547433) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-(3,6-dihydro-2H-pyran-4-yl)-11-(2-methylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name3-(3,6-dihydro-2H-pyran-4-yl)-11-(2-methylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID167547433
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name3-(3,6-dihydro-2H-pyran-4-yl)-11-(2-methylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC1CCCCC1c1cn2c3c(ncc2n1)CC=C3C1=CCOCC1
InChIInChI=1S/C21H25N3O/c1-14-4-2-3-5-16(14)19-13-24-20(23-19)12-22-18-7-6-17(21(18)24)15-8-10-25-11-9-15/h6,8,12-14,16H,2-5,7,9-11H2,1H3
InChIKeyZMNPHUCWWGOLSL-UHFFFAOYSA-N
XLogP4.31
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3,6-dihydro-2H-pyran-4-yl)-11-(2-methylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dihydro-2H-pyran-4-yl)-11-(2-methylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 3-(3,6-dihydro-2H-pyran-4-yl)-11-(2-methylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 167547433) is 3-(3,6-dihydro-2H-pyran-4-yl)-11-(2-methylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 3-(3,6-dihydro-2H-pyran-4-yl)-11-(2-methylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 3-(3,6-dihydro-2H-pyran-4-yl)-11-(2-methylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CC1CCCCC1c1cn2c3c(ncc2n1)CC=C3C1=CCOCC1.
What is the InChIKey of 3-(3,6-dihydro-2H-pyran-4-yl)-11-(2-methylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is ZMNPHUCWWGOLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-14-4-2-3-5-16(14)19-13-24-20(23-19)12-22-18-7-6-17(21(18)24)15-8-10-25-11-9-15/h6,8,12-14,16H,2-5,7,9-11H2,1H3.
What are the key properties of 3-(3,6-dihydro-2H-pyran-4-yl)-11-(2-methylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
3-(3,6-dihydro-2H-pyran-4-yl)-11-(2-methylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 335.45 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dihydro-2H-pyran-4-yl)-11-(2-methylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 167547433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).