[(3aR,4S,6aS)-4-phenyl-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid

C25H28N4O4 — CID 172897446

IUPAC[(3aR,4S,6aS)-4-phenyl-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid
SMILESCOc1cccc(C(=O)N2C[C@@H]3CN(Cc4cn[nH]c4)C[C@@H]3[C@H]2c2ccccc2)c1.O=CO
InChIInChI=1S/C24H26N4O2.CH2O2/c1-30-21-9-5-8-19(10-21)24(29)28-15-20-14-27(13-17-11-25-26-12-17)16-22(20)23(28)18-6-3-2-4-7-18;2-1-3/h2-12,20,22-23H,13-16H2,1H3,(H,25,26);1H,(H,2,3)/t20-,22-,23+;/m0./s1
InChIKeyCAVXUQXHFDTLEN-HRMSIUJGSA-N
MW448.52 g/mol
LogP3.06
Rot. Bonds5

About [(3aR,4S,6aS)-4-phenyl-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid

[(3aR,4S,6aS)-4-phenyl-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid (PubChem CID 172897446) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is [(3aR,4S,6aS)-4-phenyl-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid.

Molecular Properties

Compound Name[(3aR,4S,6aS)-4-phenyl-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid
PubChem CID172897446
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name[(3aR,4S,6aS)-4-phenyl-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid
SMILESCOc1cccc(C(=O)N2C[C@@H]3CN(Cc4cn[nH]c4)C[C@@H]3[C@H]2c2ccccc2)c1.O=CO
InChIInChI=1S/C24H26N4O2.CH2O2/c1-30-21-9-5-8-19(10-21)24(29)28-15-20-14-27(13-17-11-25-26-12-17)16-22(20)23(28)18-6-3-2-4-7-18;2-1-3/h2-12,20,22-23H,13-16H2,1H3,(H,25,26);1H,(H,2,3)/t20-,22-,23+;/m0./s1
InChIKeyCAVXUQXHFDTLEN-HRMSIUJGSA-N
XLogP3.06
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
CID 171915519
[(3aR,4S,6aS)-4-phenyl-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone
CID 170506637
formic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate
CID 171707394
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172655762
1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid
CID 172897123
(3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid
CID 171708097
[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171909788
3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 3284316
[(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171913555
[(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
CID 92600309
[(3aR,4R,6aS)-2-(2-methoxyethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrimidin-5-yl)methanone
CID 171907093
1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 171914960

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-4-phenyl-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid?
The IUPAC name of [(3aR,4S,6aS)-4-phenyl-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid (CID 172897446) is [(3aR,4S,6aS)-4-phenyl-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid.
What is the SMILES notation for [(3aR,4S,6aS)-4-phenyl-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid?
The canonical SMILES for [(3aR,4S,6aS)-4-phenyl-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid is COc1cccc(C(=O)N2C[C@@H]3CN(Cc4cn[nH]c4)C[C@@H]3[C@H]2c2ccccc2)c1.O=CO.
What is the InChIKey of [(3aR,4S,6aS)-4-phenyl-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid?
The InChIKey is CAVXUQXHFDTLEN-HRMSIUJGSA-N. The full InChI is InChI=1S/C24H26N4O2.CH2O2/c1-30-21-9-5-8-19(10-21)24(29)28-15-20-14-27(13-17-11-25-26-12-17)16-22(20)23(28)18-6-3-2-4-7-18;2-1-3/h2-12,20,22-23H,13-16H2,1H3,(H,25,26);1H,(H,2,3)/t20-,22-,23+;/m0./s1.
What are the key properties of [(3aR,4S,6aS)-4-phenyl-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid?
[(3aR,4S,6aS)-4-phenyl-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid has a molecular weight of 448.52 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-4-phenyl-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid is sourced from PubChem (CID 172897446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).