1-[4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-cyclopent-2-en-1-ylethanone

C18H29NO3 — CID 131657522

IUPAC1-[4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-cyclopent-2-en-1-ylethanone
SMILESCCOCC12CCCOC1CCN(C(=O)CC1C=CCC1)C2
InChIInChI=1S/C18H29NO3/c1-2-21-14-18-9-5-11-22-16(18)8-10-19(13-18)17(20)12-15-6-3-4-7-15/h3,6,15-16H,2,4-5,7-14H2,1H3
InChIKeyPUHMJKCLDCQMOP-UHFFFAOYSA-N
MW307.43 g/mol
LogP2.78
Rot. Bonds5

About 1-[4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-cyclopent-2-en-1-ylethanone

1-[4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-cyclopent-2-en-1-ylethanone (PubChem CID 131657522) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 1-[4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-cyclopent-2-en-1-ylethanone.

Molecular Properties

Compound Name1-[4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-cyclopent-2-en-1-ylethanone
PubChem CID131657522
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name1-[4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-cyclopent-2-en-1-ylethanone
SMILESCCOCC12CCCOC1CCN(C(=O)CC1C=CCC1)C2
InChIInChI=1S/C18H29NO3/c1-2-21-14-18-9-5-11-22-16(18)8-10-19(13-18)17(20)12-15-6-3-4-7-15/h3,6,15-16H,2,4-5,7-14H2,1H3
InChIKeyPUHMJKCLDCQMOP-UHFFFAOYSA-N
XLogP2.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-cyclopent-2-en-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

1-[(4aS,8aR)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 97363434
1-[(4aR,8aR)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 97363435
1-[(4aS,8aR)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2,3-dihydro-1H-inden-2-yl)ethanone
CID 97363506
[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone
CID 97363444
4a-(ethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 131640228
[(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 97379566
1-[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenoxypropan-1-one
CID 97363484
[(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,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone
CID 97379590
[(4aS,8aR)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrazin-2-ylmethanone
CID 97379571
1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone
CID 97379513
2-cyclopent-2-en-1-yl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727159

Frequently Asked Questions

What is the IUPAC name of 1-[4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-cyclopent-2-en-1-ylethanone?
The IUPAC name of 1-[4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-cyclopent-2-en-1-ylethanone (CID 131657522) is 1-[4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-cyclopent-2-en-1-ylethanone.
What is the SMILES notation for 1-[4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-cyclopent-2-en-1-ylethanone?
The canonical SMILES for 1-[4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-cyclopent-2-en-1-ylethanone is CCOCC12CCCOC1CCN(C(=O)CC1C=CCC1)C2.
What is the InChIKey of 1-[4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-cyclopent-2-en-1-ylethanone?
The InChIKey is PUHMJKCLDCQMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-2-21-14-18-9-5-11-22-16(18)8-10-19(13-18)17(20)12-15-6-3-4-7-15/h3,6,15-16H,2,4-5,7-14H2,1H3.
What are the key properties of 1-[4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-cyclopent-2-en-1-ylethanone?
1-[4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-cyclopent-2-en-1-ylethanone has a molecular weight of 307.43 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-cyclopent-2-en-1-ylethanone is sourced from PubChem (CID 131657522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).