(4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

C21H28N2O3 — CID 97364046

IUPAC(4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCc1ccc(CN2CC[C@H]3OCCC[C@]3(COCc3cccnc3)C2)o1
InChIInChI=1S/C21H28N2O3/c1-17-5-6-19(26-17)13-23-10-7-20-21(15-23,8-3-11-25-20)16-24-14-18-4-2-9-22-12-18/h2,4-6,9,12,20H,3,7-8,10-11,13-16H2,1H3/t20-,21-/m1/s1
InChIKeyNRNMFJVMMBDKMM-NHCUHLMSSA-N
MW356.47 g/mol
LogP3.57
Rot. Bonds6

About (4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

(4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 97364046) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID97364046
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCc1ccc(CN2CC[C@H]3OCCC[C@]3(COCc3cccnc3)C2)o1
InChIInChI=1S/C21H28N2O3/c1-17-5-6-19(26-17)13-23-10-7-20-21(15-23,8-3-11-25-20)16-24-14-18-4-2-9-22-12-18/h2,4-6,9,12,20H,3,7-8,10-11,13-16H2,1H3/t20-,21-/m1/s1
InChIKeyNRNMFJVMMBDKMM-NHCUHLMSSA-N
XLogP3.57
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine with MolForge

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Related Compounds

(4aS,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124815225
6-(furan-2-ylmethyl)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 134074559
(4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364166
6-[(5-methylfuran-2-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131656816
4a-(methoxymethyl)-6-(pyridin-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131646148
2-[[(4aR,8aS)-6-(pyridin-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylacetamide
CID 97363759
6-cyclobutyl-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131639418
N,N-dimethyl-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 131643189
4a-(ethoxymethyl)-6-(pyridin-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155832725
1-[(4aS,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone
CID 97387531
N,N-dimethyl-2-[[6-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]acetamide;2,2,2-trifluoroacetic acid
CID 171673158
6-[(5-methyl-1,2-oxazol-3-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131647813

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 97364046) is (4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is Cc1ccc(CN2CC[C@H]3OCCC[C@]3(COCc3cccnc3)C2)o1.
What is the InChIKey of (4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is NRNMFJVMMBDKMM-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-17-5-6-19(26-17)13-23-10-7-20-21(15-23,8-3-11-25-20)16-24-14-18-4-2-9-22-12-18/h2,4-6,9,12,20H,3,7-8,10-11,13-16H2,1H3/t20-,21-/m1/s1.
What are the key properties of (4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 356.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 97364046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).