[(4aS,6R,7aS)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol

C16H24N2O4 — CID 172896431

IUPAC[(4aS,6R,7aS)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
SMILESCOc1ccnc(CN2CCO[C@H]3C[C@H](CO)C[C@@H]32)c1OC
InChIInChI=1S/C16H24N2O4/c1-20-14-3-4-17-12(16(14)21-2)9-18-5-6-22-15-8-11(10-19)7-13(15)18/h3-4,11,13,15,19H,5-10H2,1-2H3/t11-,13+,15+/m1/s1
InChIKeyFIDVCLHVEGIWNS-ZLDLUXBVSA-N
MW308.38 g/mol
LogP1.07
Rot. Bonds5

About [(4aS,6R,7aS)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol

[(4aS,6R,7aS)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol (PubChem CID 172896431) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is [(4aS,6R,7aS)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol.

Molecular Properties

Compound Name[(4aS,6R,7aS)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
PubChem CID172896431
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name[(4aS,6R,7aS)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
SMILESCOc1ccnc(CN2CCO[C@H]3C[C@H](CO)C[C@@H]32)c1OC
InChIInChI=1S/C16H24N2O4/c1-20-14-3-4-17-12(16(14)21-2)9-18-5-6-22-15-8-11(10-19)7-13(15)18/h3-4,11,13,15,19H,5-10H2,1-2H3/t11-,13+,15+/m1/s1
InChIKeyFIDVCLHVEGIWNS-ZLDLUXBVSA-N
XLogP1.07
TPSA64.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aS,6R,7aS)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol with MolForge

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Related Compounds

4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(2-methoxycyclopentyl)morpholine
CID 167762268
methyl 4-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]benzoate
CID 172896551
[(4aS,6R)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154570358
(3S)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-phenylmorpholine
CID 124729387
[(4aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 172896298
[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-propylpiperidin-3-yl]methanol
CID 97141120
1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103173538
[(4aS,6R,7aS)-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 172896821
1-[(3,4-dimethoxy-2-pyridinyl)methyl]azetidin-3-ol
CID 103173821
[(4aS,6R,7aS)-4-[(E)-3-phenylprop-2-enyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 172896636
[(4aS,6R,7aS)-4-[(3-chloro-2-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 172897065
[1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol
CID 70711017

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7aS)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The IUPAC name of [(4aS,6R,7aS)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol (CID 172896431) is [(4aS,6R,7aS)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol.
What is the SMILES notation for [(4aS,6R,7aS)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The canonical SMILES for [(4aS,6R,7aS)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol is COc1ccnc(CN2CCO[C@H]3C[C@H](CO)C[C@@H]32)c1OC.
What is the InChIKey of [(4aS,6R,7aS)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The InChIKey is FIDVCLHVEGIWNS-ZLDLUXBVSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-20-14-3-4-17-12(16(14)21-2)9-18-5-6-22-15-8-11(10-19)7-13(15)18/h3-4,11,13,15,19H,5-10H2,1-2H3/t11-,13+,15+/m1/s1.
What are the key properties of [(4aS,6R,7aS)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
[(4aS,6R,7aS)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol has a molecular weight of 308.38 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7aS)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol is sourced from PubChem (CID 172896431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).