6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one

C18H22N4O — CID 53317927

IUPAC6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
SMILESCCn1nc2c3c(cccc31)C(=O)N([C@H]1CN3CCC1CC3)C2
InChIInChI=1S/C18H22N4O/c1-2-22-15-5-3-4-13-17(15)14(19-22)10-21(18(13)23)16-11-20-8-6-12(16)7-9-20/h3-5,12,16H,2,6-11H2,1H3/t16-/m0/s1
InChIKeyJOEZRUWANPRMKY-INIZCTEOSA-N
MW310.40 g/mol
LogP2.11
Rot. Bonds2

About 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one

6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one (PubChem CID 53317927) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one.

Molecular Properties

Compound Name6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
PubChem CID53317927
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
SMILESCCn1nc2c3c(cccc31)C(=O)N([C@H]1CN3CCC1CC3)C2
InChIInChI=1S/C18H22N4O/c1-2-22-15-5-3-4-13-17(15)14(19-22)10-21(18(13)23)16-11-20-8-6-12(16)7-9-20/h3-5,12,16H,2,6-11H2,1H3/t16-/m0/s1
InChIKeyJOEZRUWANPRMKY-INIZCTEOSA-N
XLogP2.11
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The IUPAC name of 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one (CID 53317927) is 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one.
What is the SMILES notation for 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The canonical SMILES for 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one is CCn1nc2c3c(cccc31)C(=O)N([C@H]1CN3CCC1CC3)C2.
What is the InChIKey of 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The InChIKey is JOEZRUWANPRMKY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N4O/c1-2-22-15-5-3-4-13-17(15)14(19-22)10-21(18(13)23)16-11-20-8-6-12(16)7-9-20/h3-5,12,16H,2,6-11H2,1H3/t16-/m0/s1.
What are the key properties of 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one has a molecular weight of 310.40 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one is sourced from PubChem (CID 53317927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).