3,7-bis[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

C29H34N8O — CID 166628997

IUPAC3,7-bis[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC12CN(Cc3cn(Cc4ccccc4)nn3)CC(C)(CN(Cc3cn(Cc4ccccc4)nn3)C1)C2=O
InChIInChI=1S/C29H34N8O/c1-28-19-34(15-25-17-36(32-30-25)13-23-9-5-3-6-10-23)21-29(2,27(28)38)22-35(20-28)16-26-18-37(33-31-26)14-24-11-7-4-8-12-24/h3-12,17-18H,13-16,19-22H2,1-2H3
InChIKeyVZSPYJCWFXDWQS-UHFFFAOYSA-N
MW510.65 g/mol
LogP2.88
Rot. Bonds8

About 3,7-bis[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

3,7-bis[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 166628997) has the molecular formula C29H34N8O and a molecular weight of 510.65 g/mol. Its IUPAC name is 3,7-bis[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3,7-bis[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID166628997
Molecular FormulaC29H34N8O
Molecular Weight510.65 g/mol
Exact Mass510.29
IUPAC Name3,7-bis[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC12CN(Cc3cn(Cc4ccccc4)nn3)CC(C)(CN(Cc3cn(Cc4ccccc4)nn3)C1)C2=O
InChIInChI=1S/C29H34N8O/c1-28-19-34(15-25-17-36(32-30-25)13-23-9-5-3-6-10-23)21-29(2,27(28)38)22-35(20-28)16-26-18-37(33-31-26)14-24-11-7-4-8-12-24/h3-12,17-18H,13-16,19-22H2,1-2H3
InChIKeyVZSPYJCWFXDWQS-UHFFFAOYSA-N
XLogP2.88
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3,7-bis[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 166628997) is 3,7-bis[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3,7-bis[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3,7-bis[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is CC12CN(Cc3cn(Cc4ccccc4)nn3)CC(C)(CN(Cc3cn(Cc4ccccc4)nn3)C1)C2=O.
What is the InChIKey of 3,7-bis[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is VZSPYJCWFXDWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O/c1-28-19-34(15-25-17-36(32-30-25)13-23-9-5-3-6-10-23)21-29(2,27(28)38)22-35(20-28)16-26-18-37(33-31-26)14-24-11-7-4-8-12-24/h3-12,17-18H,13-16,19-22H2,1-2H3.
What are the key properties of 3,7-bis[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
3,7-bis[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 510.65 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 166628997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).