6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methoxyphenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one

C23H24N4O2 — CID 90744300

IUPAC6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methoxyphenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one
SMILESCOc1ccc(N2Nc3cn([C@H]4CN5CCC4CC5)c(=O)c4cccc2c34)cc1
InChIInChI=1S/C23H24N4O2/c1-29-17-7-5-16(6-8-17)27-20-4-2-3-18-22(20)19(24-27)13-26(23(18)28)21-14-25-11-9-15(21)10-12-25/h2-8,13,15,21,24H,9-12,14H2,1H3/t21-/m0/s1
InChIKeyGTOVOFHFJNASEM-NRFANRHFSA-N
MW388.47 g/mol
LogP3.76
Rot. Bonds3

About 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methoxyphenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one

6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methoxyphenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one (PubChem CID 90744300) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methoxyphenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one.

Molecular Properties

Compound Name6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methoxyphenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one
PubChem CID90744300
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methoxyphenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one
SMILESCOc1ccc(N2Nc3cn([C@H]4CN5CCC4CC5)c(=O)c4cccc2c34)cc1
InChIInChI=1S/C23H24N4O2/c1-29-17-7-5-16(6-8-17)27-20-4-2-3-18-22(20)19(24-27)13-26(23(18)28)21-14-25-11-9-15(21)10-12-25/h2-8,13,15,21,24H,9-12,14H2,1H3/t21-/m0/s1
InChIKeyGTOVOFHFJNASEM-NRFANRHFSA-N
XLogP3.76
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methoxyphenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methoxyphenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one?
The IUPAC name of 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methoxyphenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one (CID 90744300) is 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methoxyphenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one.
What is the SMILES notation for 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methoxyphenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one?
The canonical SMILES for 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methoxyphenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one is COc1ccc(N2Nc3cn([C@H]4CN5CCC4CC5)c(=O)c4cccc2c34)cc1.
What is the InChIKey of 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methoxyphenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one?
The InChIKey is GTOVOFHFJNASEM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-29-17-7-5-16(6-8-17)27-20-4-2-3-18-22(20)19(24-27)13-26(23(18)28)21-14-25-11-9-15(21)10-12-25/h2-8,13,15,21,24H,9-12,14H2,1H3/t21-/m0/s1.
What are the key properties of 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methoxyphenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one?
6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methoxyphenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one has a molecular weight of 388.47 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methoxyphenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one is sourced from PubChem (CID 90744300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).