2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide

C17H25N3O2 — CID 131685552

IUPAC2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@@H]1OC[C@H]2CN(Cc3ccncc3)CC[C@H]21
InChIInChI=1S/C17H25N3O2/c1-19(2)17(21)9-16-15-5-8-20(11-14(15)12-22-16)10-13-3-6-18-7-4-13/h3-4,6-7,14-16H,5,8-12H2,1-2H3/t14-,15-,16+/m1/s1
InChIKeyKEFJVIAVBYMWPC-OAGGEKHMSA-N
MW303.41 g/mol
LogP1.40
Rot. Bonds4

About 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide

2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide (PubChem CID 131685552) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
PubChem CID131685552
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@@H]1OC[C@H]2CN(Cc3ccncc3)CC[C@H]21
InChIInChI=1S/C17H25N3O2/c1-19(2)17(21)9-16-15-5-8-20(11-14(15)12-22-16)10-13-3-6-18-7-4-13/h3-4,6-7,14-16H,5,8-12H2,1-2H3/t14-,15-,16+/m1/s1
InChIKeyKEFJVIAVBYMWPC-OAGGEKHMSA-N
XLogP1.40
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

2-[(1S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 131685427
2-[(1R,3aR,7aR)-5-[(4-chloro-3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 97475452
2-[(1R,3aR,7aR)-5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 97475503
2-[(1S,3aR,7aR)-5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 97475451
2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 131685746
2-[(1R,3aR,7aR)-5-[(2-chlorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155843038
(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97476330
2-[(1S,3aR,7aR)-5-[(6-methylpyrazin-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-benzyl-N-methylacetamide
CID 131685651
2-[(1S,3aR,7aR)-5-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 97476467
2-[(1R,3aS,7aS)-5-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 133141686
1-[[(3R,3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one
CID 124812674
2-[(1S,3aR,7aR)-5-pentan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 155875003

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide (CID 131685552) is 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[C@@H]1OC[C@H]2CN(Cc3ccncc3)CC[C@H]21.
What is the InChIKey of 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide?
The InChIKey is KEFJVIAVBYMWPC-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-19(2)17(21)9-16-15-5-8-20(11-14(15)12-22-16)10-13-3-6-18-7-4-13/h3-4,6-7,14-16H,5,8-12H2,1-2H3/t14-,15-,16+/m1/s1.
What are the key properties of 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide?
2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide has a molecular weight of 303.41 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 131685552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).