(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

C21H25N3O6 — CID 155876958

IUPAC(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
SMILESCOc1cccc(CN2C[C@H]3CN(c4cccnc4)C(=O)[C@H]3C2)c1.O=CO.O=CO
InChIInChI=1S/C19H21N3O2.2CH2O2/c1-24-17-6-2-4-14(8-17)10-21-11-15-12-22(19(23)18(15)13-21)16-5-3-7-20-9-16;2*2-1-3/h2-9,15,18H,10-13H2,1H3;2*1H,(H,2,3)/t15-,18-;;/m0../s1
InChIKeyYOICEXJFDPYSHE-WQPBPYDNSA-N
MW415.45 g/mol
LogP1.59
Rot. Bonds4

About (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

(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 (PubChem CID 155876958) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155876958
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name(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
SMILESCOc1cccc(CN2C[C@H]3CN(c4cccnc4)C(=O)[C@H]3C2)c1.O=CO.O=CO
InChIInChI=1S/C19H21N3O2.2CH2O2/c1-24-17-6-2-4-14(8-17)10-21-11-15-12-22(19(23)18(15)13-21)16-5-3-7-20-9-16;2*2-1-3/h2-9,15,18H,10-13H2,1H3;2*1H,(H,2,3)/t15-,18-;;/m0../s1
InChIKeyYOICEXJFDPYSHE-WQPBPYDNSA-N
XLogP1.59
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3aS,6aR)-2-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124802300
5-phenyl-2-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171697248
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
(3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 70738871
(1S,5S)-3-[(3-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063834
1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 17367073
N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid
CID 172911696
(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155856747
(6S)-1-[(3-methoxyphenyl)methyl]-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one
CID 92621448
(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
(3aS,6aR)-1'-[2-(3-methoxyphenyl)acetyl]-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 97439144
(3aR,6aS)-5-phenyl-2-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155862992

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(CN2C[C@H]3CN(c4cccnc4)C(=O)[C@H]3C2)c1.O=CO.O=CO.
What is the InChIKey of (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?
The InChIKey is YOICEXJFDPYSHE-WQPBPYDNSA-N. The full InChI is InChI=1S/C19H21N3O2.2CH2O2/c1-24-17-6-2-4-14(8-17)10-21-11-15-12-22(19(23)18(15)13-21)16-5-3-7-20-9-16;2*2-1-3/h2-9,15,18H,10-13H2,1H3;2*1H,(H,2,3)/t15-,18-;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 415.45 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155876958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).