(4aS,10bS)-2-ethyl-9-methoxy-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine

C15H21NO2 — CID 22806504

IUPAC(4aS,10bS)-2-ethyl-9-methoxy-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine
SMILESCCN1CC[C@@H]2OCc3ccc(OC)cc3[C@H]2C1
InChIInChI=1S/C15H21NO2/c1-3-16-7-6-15-14(9-16)13-8-12(17-2)5-4-11(13)10-18-15/h4-5,8,14-15H,3,6-7,9-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyLTZYDOYWIIOLAD-CABCVRRESA-N
MW247.34 g/mol
LogP2.40
Rot. Bonds2

About (4aS,10bS)-2-ethyl-9-methoxy-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine

(4aS,10bS)-2-ethyl-9-methoxy-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine (PubChem CID 22806504) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (4aS,10bS)-2-ethyl-9-methoxy-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine.

Molecular Properties

Compound Name(4aS,10bS)-2-ethyl-9-methoxy-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine
PubChem CID22806504
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(4aS,10bS)-2-ethyl-9-methoxy-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine
SMILESCCN1CC[C@@H]2OCc3ccc(OC)cc3[C@H]2C1
InChIInChI=1S/C15H21NO2/c1-3-16-7-6-15-14(9-16)13-8-12(17-2)5-4-11(13)10-18-15/h4-5,8,14-15H,3,6-7,9-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyLTZYDOYWIIOLAD-CABCVRRESA-N
XLogP2.40
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,10bS)-2-ethyl-9-methoxy-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine with MolForge

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Related Compounds

(3aS,9bR)-8-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
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(4aR,10bS)-9-methoxy-2,6,6-trimethyl-3,4,4a,10b-tetrahydro-1H-isochromeno[4,3-c]pyridine
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3-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-1-methylpiperidine
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9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 58592458
3-(2,4-dimethoxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110539102
(3S)-1-ethyl-3-(3-methoxyphenyl)piperidine
CID 22856997
[(5aR,8aR)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-chloro-5-methoxyphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-2-ethyl-9-methoxy-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine?
The IUPAC name of (4aS,10bS)-2-ethyl-9-methoxy-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine (CID 22806504) is (4aS,10bS)-2-ethyl-9-methoxy-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine.
What is the SMILES notation for (4aS,10bS)-2-ethyl-9-methoxy-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine?
The canonical SMILES for (4aS,10bS)-2-ethyl-9-methoxy-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine is CCN1CC[C@@H]2OCc3ccc(OC)cc3[C@H]2C1.
What is the InChIKey of (4aS,10bS)-2-ethyl-9-methoxy-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine?
The InChIKey is LTZYDOYWIIOLAD-CABCVRRESA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-16-7-6-15-14(9-16)13-8-12(17-2)5-4-11(13)10-18-15/h4-5,8,14-15H,3,6-7,9-10H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (4aS,10bS)-2-ethyl-9-methoxy-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine?
(4aS,10bS)-2-ethyl-9-methoxy-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine has a molecular weight of 247.34 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-2-ethyl-9-methoxy-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine is sourced from PubChem (CID 22806504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).