1-[(1S,5S,6R,7R)-3-(5-chloropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine

C15H21ClN4O — CID 154816723

IUPAC1-[(1S,5S,6R,7R)-3-(5-chloropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1[C@H]2CN(c3ncc(Cl)cn3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C15H21ClN4O/c1-19(2)7-11-12-8-20(14-17-5-10(16)6-18-14)9-15(12)4-3-13(11)21-15/h5-6,11-13H,3-4,7-9H2,1-2H3/t11-,12+,13+,15+/m0/s1
InChIKeyURSDPUVZFDGAIS-KYEXWDHISA-N
MW308.81 g/mol
LogP1.68
Rot. Bonds3

About 1-[(1S,5S,6R,7R)-3-(5-chloropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine

1-[(1S,5S,6R,7R)-3-(5-chloropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine (PubChem CID 154816723) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-[(1S,5S,6R,7R)-3-(5-chloropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(1S,5S,6R,7R)-3-(5-chloropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
PubChem CID154816723
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC Name1-[(1S,5S,6R,7R)-3-(5-chloropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1[C@H]2CN(c3ncc(Cl)cn3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C15H21ClN4O/c1-19(2)7-11-12-8-20(14-17-5-10(16)6-18-14)9-15(12)4-3-13(11)21-15/h5-6,11-13H,3-4,7-9H2,1-2H3/t11-,12+,13+,15+/m0/s1
InChIKeyURSDPUVZFDGAIS-KYEXWDHISA-N
XLogP1.68
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6R,7R)-3-(5-chloropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(1S,5S,6R,7R)-3-(5-chloropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine (CID 154816723) is 1-[(1S,5S,6R,7R)-3-(5-chloropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(1S,5S,6R,7R)-3-(5-chloropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(1S,5S,6R,7R)-3-(5-chloropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine is CN(C)C[C@H]1[C@H]2CN(c3ncc(Cl)cn3)C[C@]23CC[C@H]1O3.
What is the InChIKey of 1-[(1S,5S,6R,7R)-3-(5-chloropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
The InChIKey is URSDPUVZFDGAIS-KYEXWDHISA-N. The full InChI is InChI=1S/C15H21ClN4O/c1-19(2)7-11-12-8-20(14-17-5-10(16)6-18-14)9-15(12)4-3-13(11)21-15/h5-6,11-13H,3-4,7-9H2,1-2H3/t11-,12+,13+,15+/m0/s1.
What are the key properties of 1-[(1S,5S,6R,7R)-3-(5-chloropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
1-[(1S,5S,6R,7R)-3-(5-chloropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine has a molecular weight of 308.81 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6R,7R)-3-(5-chloropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 154816723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).