(3aR,7aR)-6-(furan-2-ylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine

C19H24N2O3S — CID 97381136

IUPAC(3aR,7aR)-6-(furan-2-ylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine
SMILESCS(=O)(=O)N1CC[C@@]2(c3ccccc3)CCN(Cc3ccco3)C[C@H]12
InChIInChI=1S/C19H24N2O3S/c1-25(22,23)21-12-10-19(16-6-3-2-4-7-16)9-11-20(15-18(19)21)14-17-8-5-13-24-17/h2-8,13,18H,9-12,14-15H2,1H3/t18-,19+/m0/s1
InChIKeyMXSHAYBCWDWOIG-RBUKOAKNSA-N
MW360.48 g/mol
LogP2.46
Rot. Bonds4

About (3aR,7aR)-6-(furan-2-ylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine

(3aR,7aR)-6-(furan-2-ylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine (PubChem CID 97381136) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is (3aR,7aR)-6-(furan-2-ylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name(3aR,7aR)-6-(furan-2-ylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine
PubChem CID97381136
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name(3aR,7aR)-6-(furan-2-ylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine
SMILESCS(=O)(=O)N1CC[C@@]2(c3ccccc3)CCN(Cc3ccco3)C[C@H]12
InChIInChI=1S/C19H24N2O3S/c1-25(22,23)21-12-10-19(16-6-3-2-4-7-16)9-11-20(15-18(19)21)14-17-8-5-13-24-17/h2-8,13,18H,9-12,14-15H2,1H3/t18-,19+/m0/s1
InChIKeyMXSHAYBCWDWOIG-RBUKOAKNSA-N
XLogP2.46
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-6-(furan-2-ylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine with MolForge

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Related Compounds

(3aR,7aS)-6-(furan-2-ylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine
CID 124813445
(3aR,7aR)-1-methylsulfonyl-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine
CID 97381142
8-(furan-2-ylmethyl)-2-methyl-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
CID 131662088
8-(furan-2-ylmethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decane
CID 97372623
(1R)-7-(furan-2-ylmethyl)-2-methyl-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one
CID 97415566
8-(furan-2-ylmethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 131639615
9-(furan-2-ylmethyl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane
CID 131639239
(3aS,7aR)-2-(furan-2-ylmethyl)-7a-phenyl-5-pyrimidin-2-yl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine
CID 97404201
(3R,4R)-1-(furan-2-ylmethyl)-4-(3-methoxyphenyl)-3,4-dimethylpiperidine
CID 10017636
(3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155825947
4-(dimethylamino)-1-(furan-2-ylmethyl)piperidine-4-carboxylic acid
CID 117011999
1-(furan-2-ylmethyl)piperidine-3,4-dicarboxylic acid
CID 112568220

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-6-(furan-2-ylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine?
The IUPAC name of (3aR,7aR)-6-(furan-2-ylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine (CID 97381136) is (3aR,7aR)-6-(furan-2-ylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine.
What is the SMILES notation for (3aR,7aR)-6-(furan-2-ylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine?
The canonical SMILES for (3aR,7aR)-6-(furan-2-ylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine is CS(=O)(=O)N1CC[C@@]2(c3ccccc3)CCN(Cc3ccco3)C[C@H]12.
What is the InChIKey of (3aR,7aR)-6-(furan-2-ylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine?
The InChIKey is MXSHAYBCWDWOIG-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-25(22,23)21-12-10-19(16-6-3-2-4-7-16)9-11-20(15-18(19)21)14-17-8-5-13-24-17/h2-8,13,18H,9-12,14-15H2,1H3/t18-,19+/m0/s1.
What are the key properties of (3aR,7aR)-6-(furan-2-ylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine?
(3aR,7aR)-6-(furan-2-ylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine has a molecular weight of 360.48 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-6-(furan-2-ylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine is sourced from PubChem (CID 97381136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).