3-(3-amino-6-chloropyridazin-4-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.1]octane-6-carboxamide

C13H19ClN6O — CID 134383089

IUPAC3-(3-amino-6-chloropyridazin-4-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.1]octane-6-carboxamide
SMILESCN(C)C(=O)N1CC2CC1CN(c1cc(Cl)nnc1N)C2
InChIInChI=1S/C13H19ClN6O/c1-18(2)13(21)20-6-8-3-9(20)7-19(5-8)10-4-11(14)16-17-12(10)15/h4,8-9H,3,5-7H2,1-2H3,(H2,15,17)
InChIKeyQNNGWJVHIGVNJM-UHFFFAOYSA-N
MW310.79 g/mol
LogP0.90
Rot. Bonds1

About 3-(3-amino-6-chloropyridazin-4-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.1]octane-6-carboxamide

3-(3-amino-6-chloropyridazin-4-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 134383089) has the molecular formula C13H19ClN6O and a molecular weight of 310.79 g/mol. Its IUPAC name is 3-(3-amino-6-chloropyridazin-4-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name3-(3-amino-6-chloropyridazin-4-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.1]octane-6-carboxamide
PubChem CID134383089
Molecular FormulaC13H19ClN6O
Molecular Weight310.79 g/mol
Exact Mass310.13
IUPAC Name3-(3-amino-6-chloropyridazin-4-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.1]octane-6-carboxamide
SMILESCN(C)C(=O)N1CC2CC1CN(c1cc(Cl)nnc1N)C2
InChIInChI=1S/C13H19ClN6O/c1-18(2)13(21)20-6-8-3-9(20)7-19(5-8)10-4-11(14)16-17-12(10)15/h4,8-9H,3,5-7H2,1-2H3,(H2,15,17)
InChIKeyQNNGWJVHIGVNJM-UHFFFAOYSA-N
XLogP0.90
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-6-chloropyridazin-4-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of 3-(3-amino-6-chloropyridazin-4-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.1]octane-6-carboxamide (CID 134383089) is 3-(3-amino-6-chloropyridazin-4-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for 3-(3-amino-6-chloropyridazin-4-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for 3-(3-amino-6-chloropyridazin-4-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.1]octane-6-carboxamide is CN(C)C(=O)N1CC2CC1CN(c1cc(Cl)nnc1N)C2.
What is the InChIKey of 3-(3-amino-6-chloropyridazin-4-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is QNNGWJVHIGVNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN6O/c1-18(2)13(21)20-6-8-3-9(20)7-19(5-8)10-4-11(14)16-17-12(10)15/h4,8-9H,3,5-7H2,1-2H3,(H2,15,17).
What are the key properties of 3-(3-amino-6-chloropyridazin-4-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.1]octane-6-carboxamide?
3-(3-amino-6-chloropyridazin-4-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 310.79 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-6-chloropyridazin-4-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 134383089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).