6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one

C18H21N3O — CID 53316626

IUPAC6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
SMILESCn1cc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)C2
InChIInChI=1S/C18H21N3O/c1-19-9-13-10-21(16-11-20-7-5-12(16)6-8-20)18(22)14-3-2-4-15(19)17(13)14/h2-4,9,12,16H,5-8,10-11H2,1H3/t16-/m1/s1
InChIKeyRZKMGDNFMYZIER-MRXNPFEDSA-N
MW295.39 g/mol
LogP2.23
Rot. Bonds1

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

6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one (PubChem CID 53316626) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one.

Molecular Properties

Compound Name6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
PubChem CID53316626
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
SMILESCn1cc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)C2
InChIInChI=1S/C18H21N3O/c1-19-9-13-10-21(16-11-20-7-5-12(16)6-8-20)18(22)14-3-2-4-15(19)17(13)14/h2-4,9,12,16H,5-8,10-11H2,1H3/t16-/m1/s1
InChIKeyRZKMGDNFMYZIER-MRXNPFEDSA-N
XLogP2.23
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The IUPAC name of 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one (CID 53316626) is 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one.
What is the SMILES notation for 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The canonical SMILES for 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one is Cn1cc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)C2.
What is the InChIKey of 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The InChIKey is RZKMGDNFMYZIER-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N3O/c1-19-9-13-10-21(16-11-20-7-5-12(16)6-8-20)18(22)14-3-2-4-15(19)17(13)14/h2-4,9,12,16H,5-8,10-11H2,1H3/t16-/m1/s1.
What are the key properties of 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one has a molecular weight of 295.39 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one is sourced from PubChem (CID 53316626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).