(3aR,6aS)-5-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C19H21N3O2 — CID 97401857

IUPAC(3aR,6aS)-5-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCOc1ccc(CN2C[C@@H]3CN(c4cccnc4)C[C@@H]3C2=O)cc1
InChIInChI=1S/C19H21N3O2/c1-24-17-6-4-14(5-7-17)10-22-12-15-11-21(13-18(15)19(22)23)16-3-2-8-20-9-16/h2-9,15,18H,10-13H2,1H3/t15-,18-/m0/s1
InChIKeyCNALHUJINJSZBI-YJBOKZPZSA-N
MW323.40 g/mol
LogP2.18
Rot. Bonds4

About (3aR,6aS)-5-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-5-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97401857) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (3aR,6aS)-5-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-5-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97401857
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(3aR,6aS)-5-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCOc1ccc(CN2C[C@@H]3CN(c4cccnc4)C[C@@H]3C2=O)cc1
InChIInChI=1S/C19H21N3O2/c1-24-17-6-4-14(5-7-17)10-22-12-15-11-21(13-18(15)19(22)23)16-3-2-8-20-9-16/h2-9,15,18H,10-13H2,1H3/t15-,18-/m0/s1
InChIKeyCNALHUJINJSZBI-YJBOKZPZSA-N
XLogP2.18
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-5-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one with MolForge

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Related Compounds

(3aS,6aR)-2-(5-ethylpyrimidin-2-yl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124835890
(3aS,6aR)-5-[(4-methoxyphenyl)methyl]-2-(pyridazine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 125206087
(3aS,6aR)-2-pyridin-3-yl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124792126
(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
(2S,5R)-3-[(4-methoxyphenyl)methyl]-5-methyl-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 6925239
3-pyridin-3-yl-3-azabicyclo[3.1.0]hexane
CID 175933789
(3aR,6aS)-2-[(3-methoxyphenyl)methyl]-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;formic acid
CID 155876958
(3aR,6aS)-2-[(4-methoxyphenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124804804
(5S)-7-[(4-methoxyphenyl)methyl]-5-methyl-3-pyridin-3-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163318084
(6R)-4-ethyl-1-[(4-methoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591655
(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 54758410
(3aR,6aR)-2-ethylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127021762

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-5-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 97401857) is (3aR,6aS)-5-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-5-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-5-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is COc1ccc(CN2C[C@@H]3CN(c4cccnc4)C[C@@H]3C2=O)cc1.
What is the InChIKey of (3aR,6aS)-5-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is CNALHUJINJSZBI-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-24-17-6-4-14(5-7-17)10-22-12-15-11-21(13-18(15)19(22)23)16-3-2-8-20-9-16/h2-9,15,18H,10-13H2,1H3/t15-,18-/m0/s1.
What are the key properties of (3aR,6aS)-5-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-5-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 323.40 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97401857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).