(1S,6R)-1-(methoxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane

C18H21NO — CID 24803183

IUPAC(1S,6R)-1-(methoxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane
SMILESCOC[C@]12CNCC[C@@]1(c1ccc3ccccc3c1)C2
InChIInChI=1S/C18H21NO/c1-20-13-17-11-18(17,8-9-19-12-17)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10,19H,8-9,11-13H2,1H3/t17-,18-/m0/s1
InChIKeyKTJHVHZJTXJNIH-ROUUACIJSA-N
MW267.37 g/mol
LogP3.11
Rot. Bonds3

About (1S,6R)-1-(methoxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane

(1S,6R)-1-(methoxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane (PubChem CID 24803183) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is (1S,6R)-1-(methoxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,6R)-1-(methoxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane
PubChem CID24803183
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name(1S,6R)-1-(methoxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane
SMILESCOC[C@]12CNCC[C@@]1(c1ccc3ccccc3c1)C2
InChIInChI=1S/C18H21NO/c1-20-13-17-11-18(17,8-9-19-12-17)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10,19H,8-9,11-13H2,1H3/t17-,18-/m0/s1
InChIKeyKTJHVHZJTXJNIH-ROUUACIJSA-N
XLogP3.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-1-(methoxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1S,6R)-1-(methoxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane (CID 24803183) is (1S,6R)-1-(methoxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,6R)-1-(methoxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,6R)-1-(methoxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane is COC[C@]12CNCC[C@@]1(c1ccc3ccccc3c1)C2.
What is the InChIKey of (1S,6R)-1-(methoxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane?
The InChIKey is KTJHVHZJTXJNIH-ROUUACIJSA-N. The full InChI is InChI=1S/C18H21NO/c1-20-13-17-11-18(17,8-9-19-12-17)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10,19H,8-9,11-13H2,1H3/t17-,18-/m0/s1.
What are the key properties of (1S,6R)-1-(methoxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane?
(1S,6R)-1-(methoxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane has a molecular weight of 267.37 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-1-(methoxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 24803183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).