10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-methyl-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one

C18H22N4O — CID 70896220

IUPAC10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-methyl-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
SMILESCc1cc2c3c(cnn3CCN([C@@H]3CN4CCC3CC4)C2=O)c1
InChIInChI=1S/C18H22N4O/c1-12-8-14-10-19-22-7-6-21(18(23)15(9-12)17(14)22)16-11-20-4-2-13(16)3-5-20/h8-10,13,16H,2-7,11H2,1H3/t16-/m1/s1
InChIKeyRBNIAPFMQOKNBD-MRXNPFEDSA-N
MW310.40 g/mol
LogP1.89
Rot. Bonds1

About 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-methyl-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one

10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-methyl-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (PubChem CID 70896220) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-methyl-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one.

Molecular Properties

Compound Name10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-methyl-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
PubChem CID70896220
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-methyl-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
SMILESCc1cc2c3c(cnn3CCN([C@@H]3CN4CCC3CC4)C2=O)c1
InChIInChI=1S/C18H22N4O/c1-12-8-14-10-19-22-7-6-21(18(23)15(9-12)17(14)22)16-11-20-4-2-13(16)3-5-20/h8-10,13,16H,2-7,11H2,1H3/t16-/m1/s1
InChIKeyRBNIAPFMQOKNBD-MRXNPFEDSA-N
XLogP1.89
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-methyl-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-methyl-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The IUPAC name of 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-methyl-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (CID 70896220) is 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-methyl-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one.
What is the SMILES notation for 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-methyl-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The canonical SMILES for 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-methyl-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one is Cc1cc2c3c(cnn3CCN([C@@H]3CN4CCC3CC4)C2=O)c1.
What is the InChIKey of 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-methyl-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The InChIKey is RBNIAPFMQOKNBD-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N4O/c1-12-8-14-10-19-22-7-6-21(18(23)15(9-12)17(14)22)16-11-20-4-2-13(16)3-5-20/h8-10,13,16H,2-7,11H2,1H3/t16-/m1/s1.
What are the key properties of 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-methyl-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-methyl-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one has a molecular weight of 310.40 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-methyl-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one is sourced from PubChem (CID 70896220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).