[(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

C19H32N2O3 — CID 97363571

IUPAC[(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
SMILESCN(C)CCOC[C@]12CCCO[C@@H]1CCN(C(=O)C1=CCCC1)C2
InChIInChI=1S/C19H32N2O3/c1-20(2)11-13-23-15-19-9-5-12-24-17(19)8-10-21(14-19)18(22)16-6-3-4-7-16/h6,17H,3-5,7-15H2,1-2H3/t17-,19-/m1/s1
InChIKeyKDXZELRJWQGADC-IEBWSBKVSA-N
MW336.48 g/mol
LogP2.07
Rot. Bonds6

About [(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

[(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 (PubChem CID 97363571) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 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]-(cyclopenten-1-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]-(cyclopenten-1-yl)methanone
PubChem CID97363571
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name[(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
SMILESCN(C)CCOC[C@]12CCCO[C@@H]1CCN(C(=O)C1=CCCC1)C2
InChIInChI=1S/C19H32N2O3/c1-20(2)11-13-23-15-19-9-5-12-24-17(19)8-10-21(14-19)18(22)16-6-3-4-7-16/h6,17H,3-5,7-15H2,1-2H3/t17-,19-/m1/s1
InChIKeyKDXZELRJWQGADC-IEBWSBKVSA-N
XLogP2.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-(cyclopenten-1-yl)methanone with MolForge

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Related Compounds

[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,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
[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
CID 131658311
[(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]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 97363530
[(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,8aR)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
CID 97364027
[(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 97379566
4a-(ethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 131640228
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

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]-(cyclopenten-1-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]-(cyclopenten-1-yl)methanone (CID 97363571) is [(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.
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]-(cyclopenten-1-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]-(cyclopenten-1-yl)methanone is CN(C)CCOC[C@]12CCCO[C@@H]1CCN(C(=O)C1=CCCC1)C2.
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]-(cyclopenten-1-yl)methanone?
The InChIKey is KDXZELRJWQGADC-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-20(2)11-13-23-15-19-9-5-12-24-17(19)8-10-21(14-19)18(22)16-6-3-4-7-16/h6,17H,3-5,7-15H2,1-2H3/t17-,19-/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]-(cyclopenten-1-yl)methanone?
[(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 has a molecular weight of 336.48 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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]-(cyclopenten-1-yl)methanone is sourced from PubChem (CID 97363571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).