(4aR,8aS)-6-[2-(3,4-dimethoxyphenyl)ethyl]-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

C20H31NO4 — CID 97363155

IUPAC(4aR,8aS)-6-[2-(3,4-dimethoxyphenyl)ethyl]-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCOC[C@]12CCCO[C@H]1CCN(CCc1ccc(OC)c(OC)c1)C2
InChIInChI=1S/C20H31NO4/c1-22-15-20-9-4-12-25-19(20)8-11-21(14-20)10-7-16-5-6-17(23-2)18(13-16)24-3/h5-6,13,19H,4,7-12,14-15H2,1-3H3/t19-,20+/m0/s1
InChIKeyLVPJSJSMPHZSRT-VQTJNVASSA-N
MW349.47 g/mol
LogP2.76
Rot. Bonds7

About (4aR,8aS)-6-[2-(3,4-dimethoxyphenyl)ethyl]-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

(4aR,8aS)-6-[2-(3,4-dimethoxyphenyl)ethyl]-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 97363155) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is (4aR,8aS)-6-[2-(3,4-dimethoxyphenyl)ethyl]-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aR,8aS)-6-[2-(3,4-dimethoxyphenyl)ethyl]-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID97363155
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name(4aR,8aS)-6-[2-(3,4-dimethoxyphenyl)ethyl]-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCOC[C@]12CCCO[C@H]1CCN(CCc1ccc(OC)c(OC)c1)C2
InChIInChI=1S/C20H31NO4/c1-22-15-20-9-4-12-25-19(20)8-11-21(14-20)10-7-16-5-6-17(23-2)18(13-16)24-3/h5-6,13,19H,4,7-12,14-15H2,1-3H3/t19-,20+/m0/s1
InChIKeyLVPJSJSMPHZSRT-VQTJNVASSA-N
XLogP2.76
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-6-[2-(3,4-dimethoxyphenyl)ethyl]-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine with MolForge

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 43315161
(4aS,8aS)-4a-(methoxymethyl)-6-(6-methylpyridazin-3-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810525
1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 97363045
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 97363240
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methylfuran-2-yl)methanone
CID 97379498
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-propylpyrrolidin-3-amine
CID 43315157
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone
CID 131643536
1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one
CID 117012812
[1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate
CID 54171177
(3aR,7aS)-3a-(methoxymethyl)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 124912417
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14551556
(1S,6S,9S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124797539

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[2-(3,4-dimethoxyphenyl)ethyl]-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aR,8aS)-6-[2-(3,4-dimethoxyphenyl)ethyl]-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 97363155) is (4aR,8aS)-6-[2-(3,4-dimethoxyphenyl)ethyl]-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aR,8aS)-6-[2-(3,4-dimethoxyphenyl)ethyl]-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aR,8aS)-6-[2-(3,4-dimethoxyphenyl)ethyl]-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is COC[C@]12CCCO[C@H]1CCN(CCc1ccc(OC)c(OC)c1)C2.
What is the InChIKey of (4aR,8aS)-6-[2-(3,4-dimethoxyphenyl)ethyl]-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is LVPJSJSMPHZSRT-VQTJNVASSA-N. The full InChI is InChI=1S/C20H31NO4/c1-22-15-20-9-4-12-25-19(20)8-11-21(14-20)10-7-16-5-6-17(23-2)18(13-16)24-3/h5-6,13,19H,4,7-12,14-15H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of (4aR,8aS)-6-[2-(3,4-dimethoxyphenyl)ethyl]-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aR,8aS)-6-[2-(3,4-dimethoxyphenyl)ethyl]-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 349.47 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[2-(3,4-dimethoxyphenyl)ethyl]-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 97363155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).