1-[(3aR,5S,7aR)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone

C20H28N2O3 — CID 124793356

IUPAC1-[(3aR,5S,7aR)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone
SMILESCc1cccc(COC[C@@H]2CC[C@@H]3[C@@H](CCN3C(=O)CC3CC3)O2)n1
InChIInChI=1S/C20H28N2O3/c1-14-3-2-4-16(21-14)12-24-13-17-7-8-18-19(25-17)9-10-22(18)20(23)11-15-5-6-15/h2-4,15,17-19H,5-13H2,1H3/t17-,18+,19+/m0/s1
InChIKeyGOEGYUMJPQMTFW-IPMKNSEASA-N
MW344.45 g/mol
LogP2.86
Rot. Bonds6

About 1-[(3aR,5S,7aR)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone

1-[(3aR,5S,7aR)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone (PubChem CID 124793356) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-[(3aR,5S,7aR)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[(3aR,5S,7aR)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone
PubChem CID124793356
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name1-[(3aR,5S,7aR)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone
SMILESCc1cccc(COC[C@@H]2CC[C@@H]3[C@@H](CCN3C(=O)CC3CC3)O2)n1
InChIInChI=1S/C20H28N2O3/c1-14-3-2-4-16(21-14)12-24-13-17-7-8-18-19(25-17)9-10-22(18)20(23)11-15-5-6-15/h2-4,15,17-19H,5-13H2,1H3/t17-,18+,19+/m0/s1
InChIKeyGOEGYUMJPQMTFW-IPMKNSEASA-N
XLogP2.86
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,5S,7aR)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone with MolForge

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Related Compounds

(3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124793848
2-cyclopropyl-1-[(3R)-3-[(6-methyl-2-pyridinyl)methoxymethyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97422991
1-[(3aS,5S,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone
CID 97460556
1-[(5R)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-phenylpropan-1-one
CID 134689415
1-[(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
CID 124788320
(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461278
1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone
CID 124796363
1-[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone
CID 97460542
(3S)-N,N-dimethyl-3-[(6-methyl-2-pyridinyl)methoxymethyl]-2-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 97422994
[(3aS,5S,7aS)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 98777466
[(3aR,5S,7aR)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 124820812
1-[(3aS,5R,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
CID 97461117

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,7aR)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone?
The IUPAC name of 1-[(3aR,5S,7aR)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone (CID 124793356) is 1-[(3aR,5S,7aR)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[(3aR,5S,7aR)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone?
The canonical SMILES for 1-[(3aR,5S,7aR)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone is Cc1cccc(COC[C@@H]2CC[C@@H]3[C@@H](CCN3C(=O)CC3CC3)O2)n1.
What is the InChIKey of 1-[(3aR,5S,7aR)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone?
The InChIKey is GOEGYUMJPQMTFW-IPMKNSEASA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14-3-2-4-16(21-14)12-24-13-17-7-8-18-19(25-17)9-10-22(18)20(23)11-15-5-6-15/h2-4,15,17-19H,5-13H2,1H3/t17-,18+,19+/m0/s1.
What are the key properties of 1-[(3aR,5S,7aR)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone?
1-[(3aR,5S,7aR)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone has a molecular weight of 344.45 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,7aR)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone is sourced from PubChem (CID 124793356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).