(4aS,9aR)-2-methyl-4a-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-8-ol

C20H23NO2 — CID 46230439

IUPAC(4aS,9aR)-2-methyl-4a-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-8-ol
SMILESCN1CC[C@@]2(CCc3ccccc3)c3cccc(O)c3O[C@H]2C1
InChIInChI=1S/C20H23NO2/c1-21-13-12-20(11-10-15-6-3-2-4-7-15)16-8-5-9-17(22)19(16)23-18(20)14-21/h2-9,18,22H,10-14H2,1H3/t18-,20-/m0/s1
InChIKeyCIESHICMRNAHPS-ICSRJNTNSA-N
MW309.41 g/mol
LogP3.36
Rot. Bonds3

About (4aS,9aR)-2-methyl-4a-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-8-ol

(4aS,9aR)-2-methyl-4a-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-8-ol (PubChem CID 46230439) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (4aS,9aR)-2-methyl-4a-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-8-ol.

Molecular Properties

Compound Name(4aS,9aR)-2-methyl-4a-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-8-ol
PubChem CID46230439
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(4aS,9aR)-2-methyl-4a-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-8-ol
SMILESCN1CC[C@@]2(CCc3ccccc3)c3cccc(O)c3O[C@H]2C1
InChIInChI=1S/C20H23NO2/c1-21-13-12-20(11-10-15-6-3-2-4-7-15)16-8-5-9-17(22)19(16)23-18(20)14-21/h2-9,18,22H,10-14H2,1H3/t18-,20-/m0/s1
InChIKeyCIESHICMRNAHPS-ICSRJNTNSA-N
XLogP3.36
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,9aR)-2-methyl-4a-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-8-ol with MolForge

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Related Compounds

1-methyl-4-(2-phenylethyl)piperidin-4-ol
CID 10751359
1-methyl-4-(2-phenylethyl)piperidine-4-carboxylic acid
CID 10037618
(4aR,9aS)-4a-ethyl-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol
CID 14570184
(1S,9R,12S)-11-benzyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol
CID 25180674
(4aS,9aR)-2-(cyclopropylmethyl)-4a-(5-phenylpentyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol
CID 118731427
3-(2-hydroxyphenyl)-3-(2-phenylethyl)cyclobutan-1-one
CID 101434556
1-methyl-4-(3-phenylpropyl)piperidin-4-ol
CID 65146368
1-(4-methylmorpholin-2-yl)-3-phenylpropan-1-one
CID 79077304
1-(1,4-dimethylpiperazin-2-yl)-3-phenylpropan-1-one
CID 79659303
2-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid
CID 83080889
(4aR,9aS)-4a-ethyl-6-methoxy-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine
CID 14570204
4-[(2S)-oxolan-2-yl]-4-(2-phenylethyl)piperidine-1-carboxylic acid
CID 135330064

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-2-methyl-4a-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-8-ol?
The IUPAC name of (4aS,9aR)-2-methyl-4a-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-8-ol (CID 46230439) is (4aS,9aR)-2-methyl-4a-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-8-ol.
What is the SMILES notation for (4aS,9aR)-2-methyl-4a-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-8-ol?
The canonical SMILES for (4aS,9aR)-2-methyl-4a-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-8-ol is CN1CC[C@@]2(CCc3ccccc3)c3cccc(O)c3O[C@H]2C1.
What is the InChIKey of (4aS,9aR)-2-methyl-4a-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-8-ol?
The InChIKey is CIESHICMRNAHPS-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H23NO2/c1-21-13-12-20(11-10-15-6-3-2-4-7-15)16-8-5-9-17(22)19(16)23-18(20)14-21/h2-9,18,22H,10-14H2,1H3/t18-,20-/m0/s1.
What are the key properties of (4aS,9aR)-2-methyl-4a-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-8-ol?
(4aS,9aR)-2-methyl-4a-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-8-ol has a molecular weight of 309.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-2-methyl-4a-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-8-ol is sourced from PubChem (CID 46230439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).