[(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

C24H24N4O2 — CID 170506637

IUPAC[(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
SMILESCOc1cccc(C(=O)N2C[C@@H]3CN(c4cnccn4)C[C@@H]3[C@H]2c2ccccc2)c1
InChIInChI=1S/C24H24N4O2/c1-30-20-9-5-8-18(12-20)24(29)28-15-19-14-27(22-13-25-10-11-26-22)16-21(19)23(28)17-6-3-2-4-7-17/h2-13,19,21,23H,14-16H2,1H3/t19-,21-,23+/m0/s1
InChIKeyQCXHFCPLJULERO-IEIRFRATSA-N
MW400.48 g/mol
LogP3.43
Rot. Bonds4

About [(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

[(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 (PubChem CID 170506637) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170506637
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name[(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
SMILESCOc1cccc(C(=O)N2C[C@@H]3CN(c4cnccn4)C[C@@H]3[C@H]2c2ccccc2)c1
InChIInChI=1S/C24H24N4O2/c1-30-20-9-5-8-18(12-20)24(29)28-15-19-14-27(22-13-25-10-11-26-22)16-21(19)23(28)17-6-3-2-4-7-17/h2-13,19,21,23H,14-16H2,1H3/t19-,21-,23+/m0/s1
InChIKeyQCXHFCPLJULERO-IEIRFRATSA-N
XLogP3.43
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
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-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid
CID 172897446
3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 3284316
(3-methoxyphenyl)-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methanone
CID 154831290
[(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 171915856
2-[3-(3-methyl-2-phenylazetidine-1-carbonyl)phenoxy]acetic acid
CID 119187127
(3-methoxyphenyl)-[(1S,4R,7R)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 98750535
(2,3-dicyclopropylazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 122152021
[(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone
CID 170504412
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
(3-methoxyphenyl)-[2-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 91913590

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cccc(C(=O)N2C[C@@H]3CN(c4cnccn4)C[C@@H]3[C@H]2c2ccccc2)c1.
What is the InChIKey of [(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?
The InChIKey is QCXHFCPLJULERO-IEIRFRATSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-30-20-9-5-8-18(12-20)24(29)28-15-19-14-27(22-13-25-10-11-26-22)16-21(19)23(28)17-6-3-2-4-7-17/h2-13,19,21,23H,14-16H2,1H3/t19-,21-,23+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 400.48 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170506637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).