1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone

C19H27NO4 — CID 97363045

IUPAC1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOC[C@]12CCCO[C@@H]1CCN(C(=O)Cc1ccc(OC)cc1)C2
InChIInChI=1S/C19H27NO4/c1-22-14-19-9-3-11-24-17(19)8-10-20(13-19)18(21)12-15-4-6-16(23-2)7-5-15/h4-7,17H,3,8-14H2,1-2H3/t17-,19-/m1/s1
InChIKeyQRCSWIIKJRWRNV-IEBWSBKVSA-N
MW333.43 g/mol
LogP2.28
Rot. Bonds5

About 1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone

1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 97363045) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID97363045
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOC[C@]12CCCO[C@@H]1CCN(C(=O)Cc1ccc(OC)cc1)C2
InChIInChI=1S/C19H27NO4/c1-22-14-19-9-3-11-24-17(19)8-10-20(13-19)18(21)12-15-4-6-16(23-2)7-5-15/h4-7,17H,3,8-14H2,1-2H3/t17-,19-/m1/s1
InChIKeyQRCSWIIKJRWRNV-IEBWSBKVSA-N
XLogP2.28
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-[(4aR,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(3-methoxyphenyl)ethanone
CID 97363079
1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone
CID 97363197
1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone
CID 97363194
1-[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-fluorophenyl)ethanone
CID 131653460
[(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-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone
CID 97379513
1-[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone
CID 131660498
1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone
CID 97363292
1-[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenylpropan-1-one
CID 131648583
4a-(methoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 131650066
1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone
CID 97422567
[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-benzodioxol-5-yl)methanone
CID 97363072

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 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) is 1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone is COC[C@]12CCCO[C@@H]1CCN(C(=O)Cc1ccc(OC)cc1)C2.
What is the InChIKey of 1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is QRCSWIIKJRWRNV-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H27NO4/c1-22-14-19-9-3-11-24-17(19)8-10-20(13-19)18(21)12-15-4-6-16(23-2)7-5-15/h4-7,17H,3,8-14H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone?
1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 333.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 97363045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).