[(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

C18H22N4O2 — CID 124820523

IUPAC[(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
SMILESCn1cccc1C(=O)N1C[C@@H]2[C@@H](CNc3ccccn3)CO[C@@H]2C1
InChIInChI=1S/C18H22N4O2/c1-21-8-4-5-15(21)18(23)22-10-14-13(12-24-16(14)11-22)9-20-17-6-2-3-7-19-17/h2-8,13-14,16H,9-12H2,1H3,(H,19,20)/t13-,14+,16+/m0/s1
InChIKeyUHHPXMLPSUAMSY-SQWLQELKSA-N
MW326.40 g/mol
LogP1.62
Rot. Bonds4

About [(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

[(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 (PubChem CID 124820523) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124820523
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[(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
SMILESCn1cccc1C(=O)N1C[C@@H]2[C@@H](CNc3ccccn3)CO[C@@H]2C1
InChIInChI=1S/C18H22N4O2/c1-21-8-4-5-15(21)18(23)22-10-14-13(12-24-16(14)11-22)9-20-17-6-2-3-7-19-17/h2-8,13-14,16H,9-12H2,1H3,(H,19,20)/t13-,14+,16+/m0/s1
InChIKeyUHHPXMLPSUAMSY-SQWLQELKSA-N
XLogP1.62
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 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,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
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
[(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
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,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-[[(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
[(3S,3aS,6aS)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone
CID 133142960
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
1-(1-methylpyrrole-2-carbonyl)-N-pyridin-2-ylpiperidine-3-carboxamide
CID 126799508
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-[[(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,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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cn1cccc1C(=O)N1C[C@@H]2[C@@H](CNc3ccccn3)CO[C@@H]2C1.
What is the InChIKey of [(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?
The InChIKey is UHHPXMLPSUAMSY-SQWLQELKSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-21-8-4-5-15(21)18(23)22-10-14-13(12-24-16(14)11-22)9-20-17-6-2-3-7-19-17/h2-8,13-14,16H,9-12H2,1H3,(H,19,20)/t13-,14+,16+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 326.40 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124820523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).