[(4aR,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone

C18H29N3O4 — CID 97363530

IUPAC[(4aR,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCc1oncc1C(=O)N1CC[C@H]2OCCC[C@]2(COCCN(C)C)C1
InChIInChI=1S/C18H29N3O4/c1-14-15(11-19-25-14)17(22)21-7-5-16-18(12-21,6-4-9-24-16)13-23-10-8-20(2)3/h11,16H,4-10,12-13H2,1-3H3/t16-,18-/m1/s1
InChIKeyJJFCUUMONJERDM-SJLPKXTDSA-N
MW351.45 g/mol
LogP1.57
Rot. Bonds6

About [(4aR,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone

[(4aR,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone (PubChem CID 97363530) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(4aR,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
PubChem CID97363530
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name[(4aR,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCc1oncc1C(=O)N1CC[C@H]2OCCC[C@]2(COCCN(C)C)C1
InChIInChI=1S/C18H29N3O4/c1-14-15(11-19-25-14)17(22)21-7-5-16-18(12-21,6-4-9-24-16)13-23-10-8-20(2)3/h11,16H,4-10,12-13H2,1-3H3/t16-,18-/m1/s1
InChIKeyJJFCUUMONJERDM-SJLPKXTDSA-N
XLogP1.57
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(4aR,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone with MolForge

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Related Compounds

[(4aR,8aS)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 97363531
[(4aR,8aS)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone
CID 97387427
[(4aS,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrazin-2-ylmethanone
CID 97387436
[(4aR,8aS)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methylfuran-2-yl)methanone
CID 97387441
[(4aR,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
CID 97363571
[4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
CID 131639594
[(4aS,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
CID 97363570
[(4aR,8aR)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-methylfuran-3-yl)methanone
CID 97379560
[(4aR,8aR)-4a-(cyclobutylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-methylfuran-3-yl)methanone
CID 97364218
[(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-methylfuran-3-yl)methanone
CID 97379640
[(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-methylfuran-3-yl)methanone
CID 97379642
[(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 97379566

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [(4aR,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone (CID 97363530) is [(4aR,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [(4aR,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [(4aR,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone is Cc1oncc1C(=O)N1CC[C@H]2OCCC[C@]2(COCCN(C)C)C1.
What is the InChIKey of [(4aR,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The InChIKey is JJFCUUMONJERDM-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-14-15(11-19-25-14)17(22)21-7-5-16-18(12-21,6-4-9-24-16)13-23-10-8-20(2)3/h11,16H,4-10,12-13H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of [(4aR,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
[(4aR,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone has a molecular weight of 351.45 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 97363530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).