N-[(3S,4R)-4-methoxyoxolan-3-yl]isoquinolin-1-amine

C14H16N2O2 — CID 134707695

IUPACN-[(3S,4R)-4-methoxyoxolan-3-yl]isoquinolin-1-amine
SMILESCO[C@H]1COC[C@@H]1Nc1nccc2ccccc12
InChIInChI=1S/C14H16N2O2/c1-17-13-9-18-8-12(13)16-14-11-5-3-2-4-10(11)6-7-15-14/h2-7,12-13H,8-9H2,1H3,(H,15,16)/t12-,13-/m0/s1
InChIKeyWZYAKWDJMONCCH-STQMWFEESA-N
MW244.29 g/mol
LogP2.06
Rot. Bonds3

About N-[(3S,4R)-4-methoxyoxolan-3-yl]isoquinolin-1-amine

N-[(3S,4R)-4-methoxyoxolan-3-yl]isoquinolin-1-amine (PubChem CID 134707695) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is N-[(3S,4R)-4-methoxyoxolan-3-yl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-[(3S,4R)-4-methoxyoxolan-3-yl]isoquinolin-1-amine
PubChem CID134707695
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC NameN-[(3S,4R)-4-methoxyoxolan-3-yl]isoquinolin-1-amine
SMILESCO[C@H]1COC[C@@H]1Nc1nccc2ccccc12
InChIInChI=1S/C14H16N2O2/c1-17-13-9-18-8-12(13)16-14-11-5-3-2-4-10(11)6-7-15-14/h2-7,12-13H,8-9H2,1H3,(H,15,16)/t12-,13-/m0/s1
InChIKeyWZYAKWDJMONCCH-STQMWFEESA-N
XLogP2.06
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-methoxyoxolan-3-yl]isoquinolin-1-amine?
The IUPAC name of N-[(3S,4R)-4-methoxyoxolan-3-yl]isoquinolin-1-amine (CID 134707695) is N-[(3S,4R)-4-methoxyoxolan-3-yl]isoquinolin-1-amine.
What is the SMILES notation for N-[(3S,4R)-4-methoxyoxolan-3-yl]isoquinolin-1-amine?
The canonical SMILES for N-[(3S,4R)-4-methoxyoxolan-3-yl]isoquinolin-1-amine is CO[C@H]1COC[C@@H]1Nc1nccc2ccccc12.
What is the InChIKey of N-[(3S,4R)-4-methoxyoxolan-3-yl]isoquinolin-1-amine?
The InChIKey is WZYAKWDJMONCCH-STQMWFEESA-N. The full InChI is InChI=1S/C14H16N2O2/c1-17-13-9-18-8-12(13)16-14-11-5-3-2-4-10(11)6-7-15-14/h2-7,12-13H,8-9H2,1H3,(H,15,16)/t12-,13-/m0/s1.
What are the key properties of N-[(3S,4R)-4-methoxyoxolan-3-yl]isoquinolin-1-amine?
N-[(3S,4R)-4-methoxyoxolan-3-yl]isoquinolin-1-amine has a molecular weight of 244.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-methoxyoxolan-3-yl]isoquinolin-1-amine is sourced from PubChem (CID 134707695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).