1-[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(4-ethoxyphenyl)propan-1-one

C19H27NO4 — CID 97485211

IUPAC1-[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(4-ethoxyphenyl)propan-1-one
SMILESCCOc1ccc(CCC(=O)N2CC[C@H](OC)[C@H]3OCC[C@@H]32)cc1
InChIInChI=1S/C19H27NO4/c1-3-23-15-7-4-14(5-8-15)6-9-18(21)20-12-10-17(22-2)19-16(20)11-13-24-19/h4-5,7-8,16-17,19H,3,6,9-13H2,1-2H3/t16-,17-,19-/m0/s1
InChIKeyOCXCCGBWVRQKOR-LNLFQRSKSA-N
MW333.43 g/mol
LogP2.42
Rot. Bonds6

About 1-[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(4-ethoxyphenyl)propan-1-one

1-[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(4-ethoxyphenyl)propan-1-one (PubChem CID 97485211) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(4-ethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(4-ethoxyphenyl)propan-1-one
PubChem CID97485211
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name1-[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(4-ethoxyphenyl)propan-1-one
SMILESCCOc1ccc(CCC(=O)N2CC[C@H](OC)[C@H]3OCC[C@@H]32)cc1
InChIInChI=1S/C19H27NO4/c1-3-23-15-7-4-14(5-8-15)6-9-18(21)20-12-10-17(22-2)19-16(20)11-13-24-19/h4-5,7-8,16-17,19H,3,6,9-13H2,1-2H3/t16-,17-,19-/m0/s1
InChIKeyOCXCCGBWVRQKOR-LNLFQRSKSA-N
XLogP2.42
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(4-ethoxyphenyl)propan-1-one with MolForge

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Related Compounds

1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 97365229
1-[(3aS,7R,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-2-(2-methylphenoxy)ethanone
CID 97477868
1-[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(2-methylphenyl)propan-1-one
CID 97484205
1-[(3aS,7R,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone
CID 97485402
1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one
CID 97365261
(2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115501
3-(4-ethoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
CID 112536917
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one;hydrochloride
CID 119467317
(2S,4S)-1-[3-(4-ethoxyphenyl)propanoyl]-4-methoxypyrrolidine-2-carboxamide
CID 128984129
1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 97365268
[(3aR,7R,7aR)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(1-benzofuran-2-yl)methanone
CID 124788545
3-(4-ethoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 51092050

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(4-ethoxyphenyl)propan-1-one?
The IUPAC name of 1-[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(4-ethoxyphenyl)propan-1-one (CID 97485211) is 1-[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(4-ethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(4-ethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(4-ethoxyphenyl)propan-1-one is CCOc1ccc(CCC(=O)N2CC[C@H](OC)[C@H]3OCC[C@@H]32)cc1.
What is the InChIKey of 1-[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(4-ethoxyphenyl)propan-1-one?
The InChIKey is OCXCCGBWVRQKOR-LNLFQRSKSA-N. The full InChI is InChI=1S/C19H27NO4/c1-3-23-15-7-4-14(5-8-15)6-9-18(21)20-12-10-17(22-2)19-16(20)11-13-24-19/h4-5,7-8,16-17,19H,3,6,9-13H2,1-2H3/t16-,17-,19-/m0/s1.
What are the key properties of 1-[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(4-ethoxyphenyl)propan-1-one?
1-[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(4-ethoxyphenyl)propan-1-one has a molecular weight of 333.43 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(4-ethoxyphenyl)propan-1-one is sourced from PubChem (CID 97485211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).