[(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone

C20H23N3O2 — CID 124822499

IUPAC[(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2C[C@H]3[C@@H](CNc4ccccn4)CO[C@H]3C2)c1
InChIInChI=1S/C20H23N3O2/c1-14-5-4-6-15(9-14)20(24)23-11-17-16(13-25-18(17)12-23)10-22-19-7-2-3-8-21-19/h2-9,16-18H,10-13H2,1H3,(H,21,22)/t16-,17-,18-/m0/s1
InChIKeyWYUPATNHCZJEDF-BZSNNMDCSA-N
MW337.42 g/mol
LogP2.59
Rot. Bonds4

About [(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone

[(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone (PubChem CID 124822499) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is [(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone
PubChem CID124822499
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name[(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2C[C@H]3[C@@H](CNc4ccccn4)CO[C@H]3C2)c1
InChIInChI=1S/C20H23N3O2/c1-14-5-4-6-15(9-14)20(24)23-11-17-16(13-25-18(17)12-23)10-22-19-7-2-3-8-21-19/h2-9,16-18H,10-13H2,1H3,(H,21,22)/t16-,17-,18-/m0/s1
InChIKeyWYUPATNHCZJEDF-BZSNNMDCSA-N
XLogP2.59
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone with MolForge

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Related Compounds

[(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylphenyl)methanone
CID 124820934
[(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 124820523
[(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 171694204
1-[(3R,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-ethoxyethanone
CID 124826145
[(3R,3aR,6aR)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 124803622
N-[[(3S,3aS,6aS)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine
CID 124809808
N-[[(3R,3aR,6aR)-5-cyclobutyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine
CID 124812447
N-[[(3S,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine
CID 124912680
N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 171695275
N-[[(3R,3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 155851245
[(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-phenylmethanone
CID 131680699
N-[[(3R,3aS,6aS)-5-(pyridine-2-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155845110

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone?
The IUPAC name of [(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone (CID 124822499) is [(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2C[C@H]3[C@@H](CNc4ccccn4)CO[C@H]3C2)c1.
What is the InChIKey of [(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone?
The InChIKey is WYUPATNHCZJEDF-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14-5-4-6-15(9-14)20(24)23-11-17-16(13-25-18(17)12-23)10-22-19-7-2-3-8-21-19/h2-9,16-18H,10-13H2,1H3,(H,21,22)/t16-,17-,18-/m0/s1.
What are the key properties of [(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone?
[(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone has a molecular weight of 337.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 124822499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).