(3aS,7aR)-2-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one

C12H16N2O2 — CID 97413266

IUPAC(3aS,7aR)-2-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one
SMILESO=C1NCC[C@H]2CN(Cc3ccoc3)C[C@@H]12
InChIInChI=1S/C12H16N2O2/c15-12-11-7-14(5-9-2-4-16-8-9)6-10(11)1-3-13-12/h2,4,8,10-11H,1,3,5-7H2,(H,13,15)/t10-,11+/m0/s1
InChIKeyQNPGOMXWJYATHN-WDEREUQCSA-N
MW220.27 g/mol
LogP0.85
Rot. Bonds2

About (3aS,7aR)-2-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one

(3aS,7aR)-2-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one (PubChem CID 97413266) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (3aS,7aR)-2-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aS,7aR)-2-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one
PubChem CID97413266
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(3aS,7aR)-2-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one
SMILESO=C1NCC[C@H]2CN(Cc3ccoc3)C[C@@H]12
InChIInChI=1S/C12H16N2O2/c15-12-11-7-14(5-9-2-4-16-8-9)6-10(11)1-3-13-12/h2,4,8,10-11H,1,3,5-7H2,(H,13,15)/t10-,11+/m0/s1
InChIKeyQNPGOMXWJYATHN-WDEREUQCSA-N
XLogP0.85
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131697594
(3aS,6aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124813138
(3aR,7aR)-2-(furan-3-ylmethyl)-5-(2-methoxyethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97377626
2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one
CID 58266913
N-cyclohexyl-4-(furan-3-ylmethyl)-11-oxo-4,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),9-diene-10-carboxamide
CID 131672954
2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetic acid
CID 3519215
(2R,3aR,7aR)-5-(furan-3-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 124830929
2-methyl-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one;2-methylpropane
CID 177173629
(3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155864196
(5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070067
1-cyclopropyl-3-(furan-3-ylmethyl)imidazol-2-one
CID 116625512
1-(furan-3-ylmethyl)-4-methylsulfonylpiperidine
CID 121183071

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aS,7aR)-2-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one (CID 97413266) is (3aS,7aR)-2-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aS,7aR)-2-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aS,7aR)-2-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one is O=C1NCC[C@H]2CN(Cc3ccoc3)C[C@@H]12.
What is the InChIKey of (3aS,7aR)-2-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one?
The InChIKey is QNPGOMXWJYATHN-WDEREUQCSA-N. The full InChI is InChI=1S/C12H16N2O2/c15-12-11-7-14(5-9-2-4-16-8-9)6-10(11)1-3-13-12/h2,4,8,10-11H,1,3,5-7H2,(H,13,15)/t10-,11+/m0/s1.
What are the key properties of (3aS,7aR)-2-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one?
(3aS,7aR)-2-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one has a molecular weight of 220.27 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 97413266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).