[(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone

C24H28N2O4 — CID 131695281

IUPAC[(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
SMILESCc1cccc(COCC[C@H]2CO[C@H]3CN(C(=O)C4Cc5ccccc5O4)C[C@@H]23)n1
InChIInChI=1S/C24H28N2O4/c1-16-5-4-7-19(25-16)15-28-10-9-18-14-29-23-13-26(12-20(18)23)24(27)22-11-17-6-2-3-8-21(17)30-22/h2-8,18,20,22-23H,9-15H2,1H3/t18-,20-,22?,23-/m0/s1
InChIKeyYHGPPHUTJPWYSM-NHQFQXGVSA-N
MW408.50 g/mol
LogP2.77
Rot. Bonds6

About [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone

[(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone (PubChem CID 131695281) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
PubChem CID131695281
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
SMILESCc1cccc(COCC[C@H]2CO[C@H]3CN(C(=O)C4Cc5ccccc5O4)C[C@@H]23)n1
InChIInChI=1S/C24H28N2O4/c1-16-5-4-7-19(25-16)15-28-10-9-18-14-29-23-13-26(12-20(18)23)24(27)22-11-17-6-2-3-8-21(17)30-22/h2-8,18,20,22-23H,9-15H2,1H3/t18-,20-,22?,23-/m0/s1
InChIKeyYHGPPHUTJPWYSM-NHQFQXGVSA-N
XLogP2.77
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone with MolForge

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Related Compounds

[(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155852226
[(3R,3aR,6aR)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylfuran-2-yl)methanone
CID 124893498
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 95578540
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone
CID 95712640
(4-methyl-1,3-oxazol-5-yl)-[8-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131657002
2,3-dihydro-1-benzofuran-2-yl(piperidin-1-yl)methanone
CID 2842480
[(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 124893526
2,3-dihydro-1-benzofuran-2-yl-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 51263199
N-[[(3R,3aR,6aR)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 124796669
2,3-dihydro-1-benzofuran-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545517
[3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
CID 62061970
2,3-dihydro-1-benzofuran-2-yl-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304626

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone?
The IUPAC name of [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone (CID 131695281) is [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone is Cc1cccc(COCC[C@H]2CO[C@H]3CN(C(=O)C4Cc5ccccc5O4)C[C@@H]23)n1.
What is the InChIKey of [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone?
The InChIKey is YHGPPHUTJPWYSM-NHQFQXGVSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-16-5-4-7-19(25-16)15-28-10-9-18-14-29-23-13-26(12-20(18)23)24(27)22-11-17-6-2-3-8-21(17)30-22/h2-8,18,20,22-23H,9-15H2,1H3/t18-,20-,22?,23-/m0/s1.
What are the key properties of [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone?
[(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone has a molecular weight of 408.50 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6aR)-3-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 131695281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).