(4aR,9aS)-4a-ethyl-6-methoxy-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine

C22H27NO2 — CID 14570204

IUPAC(4aR,9aS)-4a-ethyl-6-methoxy-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine
SMILESCC[C@]12CCN(CCc3ccccc3)C[C@H]1Oc1ccc(OC)cc12
InChIInChI=1S/C22H27NO2/c1-3-22-12-14-23(13-11-17-7-5-4-6-8-17)16-21(22)25-20-10-9-18(24-2)15-19(20)22/h4-10,15,21H,3,11-14,16H2,1-2H3/t21-,22-/m1/s1
InChIKeyREJLXTPDRXJXFU-FGZHOGPDSA-N
MW337.46 g/mol
LogP4.05
Rot. Bonds5

About (4aR,9aS)-4a-ethyl-6-methoxy-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine

(4aR,9aS)-4a-ethyl-6-methoxy-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine (PubChem CID 14570204) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (4aR,9aS)-4a-ethyl-6-methoxy-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name(4aR,9aS)-4a-ethyl-6-methoxy-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine
PubChem CID14570204
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(4aR,9aS)-4a-ethyl-6-methoxy-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine
SMILESCC[C@]12CCN(CCc3ccccc3)C[C@H]1Oc1ccc(OC)cc12
InChIInChI=1S/C22H27NO2/c1-3-22-12-14-23(13-11-17-7-5-4-6-8-17)16-21(22)25-20-10-9-18(24-2)15-19(20)22/h4-10,15,21H,3,11-14,16H2,1-2H3/t21-,22-/m1/s1
InChIKeyREJLXTPDRXJXFU-FGZHOGPDSA-N
XLogP4.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,9aS)-4a-ethyl-6-methoxy-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine with MolForge

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Related Compounds

(4aR,9aS)-4a-ethyl-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol
CID 14570184
3-benzyl-10b-ethyl-9-methoxy-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline
CID 70510282
7-methoxy-3-(2-phenylethyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 23331334
(4aS,9aR)-2-(cyclopropylmethyl)-4a-(5-phenylpentyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol
CID 118731427
5-methoxy-3,3-dimethyl-1-(2-phenylethyl)-2H-indole
CID 21328314
(3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 122231230
(3-methoxyphenyl)-[9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 118562293
3-(3-methoxyphenyl)-5-[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95829995
1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-3-amine
CID 82158725
2-benzyl-6-methoxy-4,4-diphenyl-1,3-benzodioxine
CID 56654259
(1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 71167641
9-bromo-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
CID 19435670

Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-4a-ethyl-6-methoxy-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of (4aR,9aS)-4a-ethyl-6-methoxy-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine (CID 14570204) is (4aR,9aS)-4a-ethyl-6-methoxy-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for (4aR,9aS)-4a-ethyl-6-methoxy-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for (4aR,9aS)-4a-ethyl-6-methoxy-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine is CC[C@]12CCN(CCc3ccccc3)C[C@H]1Oc1ccc(OC)cc12.
What is the InChIKey of (4aR,9aS)-4a-ethyl-6-methoxy-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine?
The InChIKey is REJLXTPDRXJXFU-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H27NO2/c1-3-22-12-14-23(13-11-17-7-5-4-6-8-17)16-21(22)25-20-10-9-18(24-2)15-19(20)22/h4-10,15,21H,3,11-14,16H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of (4aR,9aS)-4a-ethyl-6-methoxy-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine?
(4aR,9aS)-4a-ethyl-6-methoxy-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine has a molecular weight of 337.46 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS)-4a-ethyl-6-methoxy-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 14570204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).