1-(oxan-4-yl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol

C16H21N3O2 — CID 142610988

IUPAC1-(oxan-4-yl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol
SMILESOC(CC1C2=C(CCC=N2)c2cncn21)C1CCOCC1
InChIInChI=1S/C16H21N3O2/c20-15(11-3-6-21-7-4-11)8-13-16-12(2-1-5-18-16)14-9-17-10-19(13)14/h5,9-11,13,15,20H,1-4,6-8H2
InChIKeyXFBGSZLCIGKQNQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.19
Rot. Bonds3

About 1-(oxan-4-yl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol

1-(oxan-4-yl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol (PubChem CID 142610988) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(oxan-4-yl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol.

Molecular Properties

Compound Name1-(oxan-4-yl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol
PubChem CID142610988
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-(oxan-4-yl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol
SMILESOC(CC1C2=C(CCC=N2)c2cncn21)C1CCOCC1
InChIInChI=1S/C16H21N3O2/c20-15(11-3-6-21-7-4-11)8-13-16-12(2-1-5-18-16)14-9-17-10-19(13)14/h5,9-11,13,15,20H,1-4,6-8H2
InChIKeyXFBGSZLCIGKQNQ-UHFFFAOYSA-N
XLogP2.19
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(oxan-4-yl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-methyl-5H-imidazo[5,1-a]isoindol-5-yl)-1-(oxan-4-yl)ethanol
CID 145029711
[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone
CID 142610968
1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 70874445
1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-(oxolan-3-yloxy)ethanone
CID 135172858
2-(11-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-cyclohexylethanol
CID 121288664
1-cyclohexyl-2-[4-(1-fluoroethyl)-4,5,8,10-tetrazatricyclo[6.3.0.02,6]undeca-1(11),2,5,9-tetraen-7-yl]ethanol;fluoromethane
CID 145352011
4-[(1R)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidine-1-carboxylic acid
CID 118690862
4-[2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-hydroxyethyl]cyclohexan-1-ol
CID 118931174
5-[2-methoxy-2-(oxan-4-yl)ethyl]-6-methyl-5H-imidazo[5,1-a]isoindole
CID 130455678
[4-[1-hydroxy-2-(7-methyl-6-phenyl-5H-pyrrolo[1,2-c]imidazol-5-yl)ethyl]piperidin-1-yl]-phenylmethanone
CID 130300332
1-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;molecular hydrogen
CID 145029532
(1R)-1-(1-cyclohexylpiperidin-4-yl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 141349404

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol?
The IUPAC name of 1-(oxan-4-yl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol (CID 142610988) is 1-(oxan-4-yl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol.
What is the SMILES notation for 1-(oxan-4-yl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol?
The canonical SMILES for 1-(oxan-4-yl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol is OC(CC1C2=C(CCC=N2)c2cncn21)C1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol?
The InChIKey is XFBGSZLCIGKQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-15(11-3-6-21-7-4-11)8-13-16-12(2-1-5-18-16)14-9-17-10-19(13)14/h5,9-11,13,15,20H,1-4,6-8H2.
What are the key properties of 1-(oxan-4-yl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol?
1-(oxan-4-yl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol has a molecular weight of 287.36 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol is sourced from PubChem (CID 142610988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).