[(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone

C17H22N2O4 — CID 124789820

IUPAC[(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESC=CCO[C@@H]1CN(C(=O)c2cccnc2OC)[C@H]2CCCO[C@@H]12
InChIInChI=1S/C17H22N2O4/c1-3-9-22-14-11-19(13-7-5-10-23-15(13)14)17(20)12-6-4-8-18-16(12)21-2/h3-4,6,8,13-15H,1,5,7,9-11H2,2H3/t13-,14+,15+/m0/s1
InChIKeyGHWMKLNTJIFBDI-RRFJBIMHSA-N
MW318.37 g/mol
LogP1.66
Rot. Bonds5

About [(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone

[(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone (PubChem CID 124789820) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is [(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone
PubChem CID124789820
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name[(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESC=CCO[C@@H]1CN(C(=O)c2cccnc2OC)[C@H]2CCCO[C@@H]12
InChIInChI=1S/C17H22N2O4/c1-3-9-22-14-11-19(13-7-5-10-23-15(13)14)17(20)12-6-4-8-18-16(12)21-2/h3-4,6,8,13-15H,1,5,7,9-11H2,2H3/t13-,14+,15+/m0/s1
InChIKeyGHWMKLNTJIFBDI-RRFJBIMHSA-N
XLogP1.66
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone with MolForge

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Related Compounds

[(3R,3aS,7aR)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone
CID 97366148
[(4aR,8aR)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-methoxy-3-pyridinyl)methanone
CID 97363728
[(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone
CID 97461550
(4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171696133
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone
CID 56864464
1-[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone
CID 155876311
[(3S,3aS,7aR)-3-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(3-methoxyphenyl)methanone
CID 97461541
[(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 127023481
[(3R,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 97366290
(3S,3aS,7aR)-3-prop-2-enoxy-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155845560
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 102737995
[(2R)-2-ethylmorpholin-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 94023356

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone?
The IUPAC name of [(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone (CID 124789820) is [(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone is C=CCO[C@@H]1CN(C(=O)c2cccnc2OC)[C@H]2CCCO[C@@H]12.
What is the InChIKey of [(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone?
The InChIKey is GHWMKLNTJIFBDI-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-9-22-14-11-19(13-7-5-10-23-15(13)14)17(20)12-6-4-8-18-16(12)21-2/h3-4,6,8,13-15H,1,5,7,9-11H2,2H3/t13-,14+,15+/m0/s1.
What are the key properties of [(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone?
[(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone has a molecular weight of 318.37 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 124789820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).