(4S,4aR)-4-methoxy-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine

C13H17NO2 — CID 57149201

IUPAC(4S,4aR)-4-methoxy-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine
SMILESCO[C@@H]1NCCC2c3ccccc3OC[C@@H]21
InChIInChI=1S/C13H17NO2/c1-15-13-11-8-16-12-5-3-2-4-10(12)9(11)6-7-14-13/h2-5,9,11,13-14H,6-8H2,1H3/t9?,11-,13-/m0/s1
InChIKeyOTICRGMIFAOOBZ-PAJVWHMTSA-N
MW219.28 g/mol
LogP1.74
Rot. Bonds1

About (4S,4aR)-4-methoxy-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine

(4S,4aR)-4-methoxy-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine (PubChem CID 57149201) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (4S,4aR)-4-methoxy-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine.

Molecular Properties

Compound Name(4S,4aR)-4-methoxy-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine
PubChem CID57149201
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(4S,4aR)-4-methoxy-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine
SMILESCO[C@@H]1NCCC2c3ccccc3OC[C@@H]21
InChIInChI=1S/C13H17NO2/c1-15-13-11-8-16-12-5-3-2-4-10(12)9(11)6-7-14-13/h2-5,9,11,13-14H,6-8H2,1H3/t9?,11-,13-/m0/s1
InChIKeyOTICRGMIFAOOBZ-PAJVWHMTSA-N
XLogP1.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR)-4-methoxy-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine?
The IUPAC name of (4S,4aR)-4-methoxy-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine (CID 57149201) is (4S,4aR)-4-methoxy-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine.
What is the SMILES notation for (4S,4aR)-4-methoxy-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine?
The canonical SMILES for (4S,4aR)-4-methoxy-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine is CO[C@@H]1NCCC2c3ccccc3OC[C@@H]21.
What is the InChIKey of (4S,4aR)-4-methoxy-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine?
The InChIKey is OTICRGMIFAOOBZ-PAJVWHMTSA-N. The full InChI is InChI=1S/C13H17NO2/c1-15-13-11-8-16-12-5-3-2-4-10(12)9(11)6-7-14-13/h2-5,9,11,13-14H,6-8H2,1H3/t9?,11-,13-/m0/s1.
What are the key properties of (4S,4aR)-4-methoxy-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine?
(4S,4aR)-4-methoxy-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine has a molecular weight of 219.28 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-4-methoxy-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine is sourced from PubChem (CID 57149201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).