1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(1-methoxycyclobutyl)ethanone

C18H27N3O4 — CID 131684249

IUPAC1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(1-methoxycyclobutyl)ethanone
SMILESCOC1(CC(=O)N2CC[C@H]3OCC[C@@H](c4nnc(C)o4)[C@H]3C2)CCC1
InChIInChI=1S/C18H27N3O4/c1-12-19-20-17(25-12)13-5-9-24-15-4-8-21(11-14(13)15)16(22)10-18(23-2)6-3-7-18/h13-15H,3-11H2,1-2H3/t13-,14-,15-/m1/s1
InChIKeyXKGLHWVPXKCCEG-RBSFLKMASA-N
MW349.43 g/mol
LogP2.06
Rot. Bonds4

About 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(1-methoxycyclobutyl)ethanone

1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(1-methoxycyclobutyl)ethanone (PubChem CID 131684249) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(1-methoxycyclobutyl)ethanone.

Molecular Properties

Compound Name1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(1-methoxycyclobutyl)ethanone
PubChem CID131684249
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(1-methoxycyclobutyl)ethanone
SMILESCOC1(CC(=O)N2CC[C@H]3OCC[C@@H](c4nnc(C)o4)[C@H]3C2)CCC1
InChIInChI=1S/C18H27N3O4/c1-12-19-20-17(25-12)13-5-9-24-15-4-8-21(11-14(13)15)16(22)10-18(23-2)6-3-7-18/h13-15H,3-11H2,1-2H3/t13-,14-,15-/m1/s1
InChIKeyXKGLHWVPXKCCEG-RBSFLKMASA-N
XLogP2.06
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(1-methoxycyclobutyl)ethanone with MolForge

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Related Compounds

[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(oxan-4-yl)methanone
CID 97388789
1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-pyridin-2-ylethanone
CID 97388777
[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1H-pyrazol-5-yl)methanone
CID 131684172
[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 97411463
2-(1-methoxycyclobutyl)-1-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone
CID 131689011
1-(3-aminopyrrolidin-1-yl)-2-(1-methoxycyclobutyl)ethanone
CID 103557253
1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(1-methoxycyclobutyl)ethanone
CID 131684150
(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97367231
2-[(2R)-4-[2-(1-methoxycyclobutyl)acetyl]morpholin-2-yl]acetic acid
CID 129414298
1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone
CID 131686854
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(1-methoxycyclobutyl)ethanone
CID 103557372
N'-hydroxy-1-[2-(1-methoxycyclobutyl)acetyl]piperidine-4-carboximidamide
CID 103557944

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(1-methoxycyclobutyl)ethanone?
The IUPAC name of 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(1-methoxycyclobutyl)ethanone (CID 131684249) is 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(1-methoxycyclobutyl)ethanone.
What is the SMILES notation for 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(1-methoxycyclobutyl)ethanone?
The canonical SMILES for 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(1-methoxycyclobutyl)ethanone is COC1(CC(=O)N2CC[C@H]3OCC[C@@H](c4nnc(C)o4)[C@H]3C2)CCC1.
What is the InChIKey of 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(1-methoxycyclobutyl)ethanone?
The InChIKey is XKGLHWVPXKCCEG-RBSFLKMASA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12-19-20-17(25-12)13-5-9-24-15-4-8-21(11-14(13)15)16(22)10-18(23-2)6-3-7-18/h13-15H,3-11H2,1-2H3/t13-,14-,15-/m1/s1.
What are the key properties of 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(1-methoxycyclobutyl)ethanone?
1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(1-methoxycyclobutyl)ethanone has a molecular weight of 349.43 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(1-methoxycyclobutyl)ethanone is sourced from PubChem (CID 131684249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).