[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(1-piperidin-1-ylcyclohexyl)methanone

C20H34N2O3 — CID 137335522

IUPAC[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(1-piperidin-1-ylcyclohexyl)methanone
SMILESO=C(N1C[C@@H]2COCC[C@]2(CO)C1)C1(N2CCCCC2)CCCCC1
InChIInChI=1S/C20H34N2O3/c23-16-19-9-12-25-14-17(19)13-21(15-19)18(24)20(7-3-1-4-8-20)22-10-5-2-6-11-22/h17,23H,1-16H2/t17-,19-/m1/s1
InChIKeyASABMXDGWDIYOJ-IEBWSBKVSA-N
MW350.50 g/mol
LogP2.03
Rot. Bonds3

About [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(1-piperidin-1-ylcyclohexyl)methanone

[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(1-piperidin-1-ylcyclohexyl)methanone (PubChem CID 137335522) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(1-piperidin-1-ylcyclohexyl)methanone.

Molecular Properties

Compound Name[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(1-piperidin-1-ylcyclohexyl)methanone
PubChem CID137335522
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Name[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(1-piperidin-1-ylcyclohexyl)methanone
SMILESO=C(N1C[C@@H]2COCC[C@]2(CO)C1)C1(N2CCCCC2)CCCCC1
InChIInChI=1S/C20H34N2O3/c23-16-19-9-12-25-14-17(19)13-21(15-19)18(24)20(7-3-1-4-8-20)22-10-5-2-6-11-22/h17,23H,1-16H2/t17-,19-/m1/s1
InChIKeyASABMXDGWDIYOJ-IEBWSBKVSA-N
XLogP2.03
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(1-piperidin-1-ylcyclohexyl)methanone?
The IUPAC name of [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(1-piperidin-1-ylcyclohexyl)methanone (CID 137335522) is [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(1-piperidin-1-ylcyclohexyl)methanone.
What is the SMILES notation for [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(1-piperidin-1-ylcyclohexyl)methanone?
The canonical SMILES for [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(1-piperidin-1-ylcyclohexyl)methanone is O=C(N1C[C@@H]2COCC[C@]2(CO)C1)C1(N2CCCCC2)CCCCC1.
What is the InChIKey of [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(1-piperidin-1-ylcyclohexyl)methanone?
The InChIKey is ASABMXDGWDIYOJ-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H34N2O3/c23-16-19-9-12-25-14-17(19)13-21(15-19)18(24)20(7-3-1-4-8-20)22-10-5-2-6-11-22/h17,23H,1-16H2/t17-,19-/m1/s1.
What are the key properties of [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(1-piperidin-1-ylcyclohexyl)methanone?
[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(1-piperidin-1-ylcyclohexyl)methanone has a molecular weight of 350.50 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(1-piperidin-1-ylcyclohexyl)methanone is sourced from PubChem (CID 137335522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).