1-[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-3-pyridin-2-ylpropan-1-one

C21H28N2O3 — CID 135115995

IUPAC1-[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CCc1ccccn1)N1CCC[C@@]2(C3=CCOCC3)COCC[C@H]12
InChIInChI=1S/C21H28N2O3/c24-20(6-5-18-4-1-2-11-22-18)23-12-3-10-21(16-26-15-9-19(21)23)17-7-13-25-14-8-17/h1-2,4,7,11,19H,3,5-6,8-10,12-16H2/t19-,21-/m0/s1
InChIKeyPRLQGWFIJDDQFQ-FPOVZHCZSA-N
MW356.47 g/mol
LogP2.76
Rot. Bonds4

About 1-[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-3-pyridin-2-ylpropan-1-one

1-[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-3-pyridin-2-ylpropan-1-one (PubChem CID 135115995) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-3-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-3-pyridin-2-ylpropan-1-one
PubChem CID135115995
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CCc1ccccn1)N1CCC[C@@]2(C3=CCOCC3)COCC[C@H]12
InChIInChI=1S/C21H28N2O3/c24-20(6-5-18-4-1-2-11-22-18)23-12-3-10-21(16-26-15-9-19(21)23)17-7-13-25-14-8-17/h1-2,4,7,11,19H,3,5-6,8-10,12-16H2/t19-,21-/m0/s1
InChIKeyPRLQGWFIJDDQFQ-FPOVZHCZSA-N
XLogP2.76
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-3-pyridin-2-ylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 81479420
1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 116636366
(2S)-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 81453761
1-[3-(oxan-4-ylmethyl)morpholin-4-yl]-3-pyridin-2-ylpropan-1-one
CID 136567968
1-[(2R)-3,3-dimethyl-2-prop-2-enylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129479602
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
1-[(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 96580901
3-amino-N-[[1-(3-pyridin-2-ylpropanoyl)piperidin-2-yl]methyl]propanamide
CID 120578303
3-pyridin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 56821908
N,N-dimethyl-5-[1-(3-pyridin-2-ylpropanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide
CID 45197404
1-[3-(aminomethyl)morpholin-4-yl]-4-pyridin-2-ylbutan-1-one
CID 115270907
1-(3-amino-2,2-dimethylpyrrolidin-1-yl)-3-pyridin-2-ylpropan-1-one
CID 115275314

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-3-pyridin-2-ylpropan-1-one?
The IUPAC name of 1-[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-3-pyridin-2-ylpropan-1-one (CID 135115995) is 1-[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-3-pyridin-2-ylpropan-1-one.
What is the SMILES notation for 1-[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-3-pyridin-2-ylpropan-1-one?
The canonical SMILES for 1-[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-3-pyridin-2-ylpropan-1-one is O=C(CCc1ccccn1)N1CCC[C@@]2(C3=CCOCC3)COCC[C@H]12.
What is the InChIKey of 1-[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-3-pyridin-2-ylpropan-1-one?
The InChIKey is PRLQGWFIJDDQFQ-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H28N2O3/c24-20(6-5-18-4-1-2-11-22-18)23-12-3-10-21(16-26-15-9-19(21)23)17-7-13-25-14-8-17/h1-2,4,7,11,19H,3,5-6,8-10,12-16H2/t19-,21-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-3-pyridin-2-ylpropan-1-one?
1-[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-3-pyridin-2-ylpropan-1-one has a molecular weight of 356.47 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 135115995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).