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

C18H25N3O2 — CID 124812674

IUPAC1-[[(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
SMILESO=C1CCCN1C[C@@H]1OC[C@H]2CCN(Cc3ccncc3)C[C@H]21
InChIInChI=1S/C18H25N3O2/c22-18-2-1-8-21(18)12-17-16-11-20(9-5-15(16)13-23-17)10-14-3-6-19-7-4-14/h3-4,6-7,15-17H,1-2,5,8-13H2/t15-,16-,17+/m1/s1
InChIKeyXGSYXOSUOZCYFF-ZACQAIPSSA-N
MW315.42 g/mol
LogP1.54
Rot. Bonds4

About 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

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 (PubChem CID 124812674) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID124812674
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name1-[[(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
SMILESO=C1CCCN1C[C@@H]1OC[C@H]2CCN(Cc3ccncc3)C[C@H]21
InChIInChI=1S/C18H25N3O2/c22-18-2-1-8-21(18)12-17-16-11-20(9-5-15(16)13-23-17)10-14-3-6-19-7-4-14/h3-4,6-7,15-17H,1-2,5,8-13H2/t15-,16-,17+/m1/s1
InChIKeyXGSYXOSUOZCYFF-ZACQAIPSSA-N
XLogP1.54
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

1-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]pyrrolidin-2-one
CID 125002978
1-[[(3R,3aS,7aS)-5-(2-pyridin-2-ylacetyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one
CID 97386772
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
1-[[(3S,3aR,7aR)-5-(1-methylpyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one
CID 133142680
(3S,3aR,7aR)-3-(pyrrolidin-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97378976
1-[[(6S)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one
CID 97462867
(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
(3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 98819570
(3aR,7aS)-5-(pyridin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine
CID 125118012
N-[[(3R,3aS,7aR)-5-[(4-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide
CID 134689939
(3S)-1-(pyridin-4-ylmethyl)pyrrolidin-3-amine
CID 39225703
1-[[(3R,3aR,6aR)-5-[(4-chloro-3-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one
CID 124806695

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCCN1C[C@@H]1OC[C@H]2CCN(Cc3ccncc3)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is XGSYXOSUOZCYFF-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H25N3O2/c22-18-2-1-8-21(18)12-17-16-11-20(9-5-15(16)13-23-17)10-14-3-6-19-7-4-14/h3-4,6-7,15-17H,1-2,5,8-13H2/t15-,16-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 315.42 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124812674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).