(1S,6R,7R)-N-[(6-methoxy-2-pyridinyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

C16H24N2O2 — CID 99851443

IUPAC(1S,6R,7R)-N-[(6-methoxy-2-pyridinyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCOc1cccc(CN[C@@H]2[C@H]3CCCO[C@@H]3C2(C)C)n1
InChIInChI=1S/C16H24N2O2/c1-16(2)14(12-7-5-9-20-15(12)16)17-10-11-6-4-8-13(18-11)19-3/h4,6,8,12,14-15,17H,5,7,9-10H2,1-3H3/t12-,14-,15+/m1/s1
InChIKeyGMZQNTVEWIUPHW-YUELXQCFSA-N
MW276.38 g/mol
LogP2.38
Rot. Bonds4

About (1S,6R,7R)-N-[(6-methoxy-2-pyridinyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

(1S,6R,7R)-N-[(6-methoxy-2-pyridinyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 99851443) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (1S,6R,7R)-N-[(6-methoxy-2-pyridinyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name(1S,6R,7R)-N-[(6-methoxy-2-pyridinyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID99851443
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(1S,6R,7R)-N-[(6-methoxy-2-pyridinyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCOc1cccc(CN[C@@H]2[C@H]3CCCO[C@@H]3C2(C)C)n1
InChIInChI=1S/C16H24N2O2/c1-16(2)14(12-7-5-9-20-15(12)16)17-10-11-6-4-8-13(18-11)19-3/h4,6,8,12,14-15,17H,5,7,9-10H2,1-3H3/t12-,14-,15+/m1/s1
InChIKeyGMZQNTVEWIUPHW-YUELXQCFSA-N
XLogP2.38
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-N-[(6-methoxy-2-pyridinyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of (1S,6R,7R)-N-[(6-methoxy-2-pyridinyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 99851443) is (1S,6R,7R)-N-[(6-methoxy-2-pyridinyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for (1S,6R,7R)-N-[(6-methoxy-2-pyridinyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for (1S,6R,7R)-N-[(6-methoxy-2-pyridinyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is COc1cccc(CN[C@@H]2[C@H]3CCCO[C@@H]3C2(C)C)n1.
What is the InChIKey of (1S,6R,7R)-N-[(6-methoxy-2-pyridinyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is GMZQNTVEWIUPHW-YUELXQCFSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2)14(12-7-5-9-20-15(12)16)17-10-11-6-4-8-13(18-11)19-3/h4,6,8,12,14-15,17H,5,7,9-10H2,1-3H3/t12-,14-,15+/m1/s1.
What are the key properties of (1S,6R,7R)-N-[(6-methoxy-2-pyridinyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
(1S,6R,7R)-N-[(6-methoxy-2-pyridinyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 276.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-N-[(6-methoxy-2-pyridinyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 99851443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).