[(3R,3aS,7aS)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone

C19H24N2O3S — CID 124816591

IUPAC[(3R,3aS,7aS)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone
SMILESCN(Cc1ccco1)C[C@@H]1OC[C@H]2CCN(C(=O)c3ccsc3)C[C@H]21
InChIInChI=1S/C19H24N2O3S/c1-20(9-16-3-2-7-23-16)11-18-17-10-21(6-4-14(17)12-24-18)19(22)15-5-8-25-13-15/h2-3,5,7-8,13-14,17-18H,4,6,9-12H2,1H3/t14-,17-,18+/m1/s1
InChIKeyLYEZACXXBHPNSP-OLMNPRSZSA-N
MW360.48 g/mol
LogP2.95
Rot. Bonds5

About [(3R,3aS,7aS)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone

[(3R,3aS,7aS)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone (PubChem CID 124816591) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is [(3R,3aS,7aS)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3R,3aS,7aS)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone
PubChem CID124816591
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name[(3R,3aS,7aS)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone
SMILESCN(Cc1ccco1)C[C@@H]1OC[C@H]2CCN(C(=O)c3ccsc3)C[C@H]21
InChIInChI=1S/C19H24N2O3S/c1-20(9-16-3-2-7-23-16)11-18-17-10-21(6-4-14(17)12-24-18)19(22)15-5-8-25-13-15/h2-3,5,7-8,13-14,17-18H,4,6,9-12H2,1H3/t14-,17-,18+/m1/s1
InChIKeyLYEZACXXBHPNSP-OLMNPRSZSA-N
XLogP2.95
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R,3aS,7aS)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone with MolForge

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Related Compounds

[(3R,3aS,7aS)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone
CID 125225529
(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-N-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide
CID 97460036
1-[(3R,3aS,7aS)-5-cyclopropylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine
CID 124816780
1-[(3S,3aR,7aR)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine
CID 97379037
1-[(3S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 127022491
1-[(1R,3aR,7aR)-5-ethylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine
CID 124805197
1-[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine
CID 97379041
1-[(3R,3aS,7aS)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine
CID 124803283
1-[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155847372
1-[(1R,3aR,7aR)-5-pyridin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine
CID 124817028
[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 97459916
1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 97459922

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7aS)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3R,3aS,7aS)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone (CID 124816591) is [(3R,3aS,7aS)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3R,3aS,7aS)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3R,3aS,7aS)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone is CN(Cc1ccco1)C[C@@H]1OC[C@H]2CCN(C(=O)c3ccsc3)C[C@H]21.
What is the InChIKey of [(3R,3aS,7aS)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone?
The InChIKey is LYEZACXXBHPNSP-OLMNPRSZSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-20(9-16-3-2-7-23-16)11-18-17-10-21(6-4-14(17)12-24-18)19(22)15-5-8-25-13-15/h2-3,5,7-8,13-14,17-18H,4,6,9-12H2,1H3/t14-,17-,18+/m1/s1.
What are the key properties of [(3R,3aS,7aS)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone?
[(3R,3aS,7aS)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone has a molecular weight of 360.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,7aS)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 124816591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).