[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone

C25H25N3O2 — CID 171909788

IUPAC[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
SMILESCOc1ccc([C@H]2[C@H]3CN(c4ccccn4)C[C@H]3CN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H25N3O2/c1-30-21-12-10-18(11-13-21)24-22-17-27(23-9-5-6-14-26-23)15-20(22)16-28(24)25(29)19-7-3-2-4-8-19/h2-14,20,22,24H,15-17H2,1H3/t20-,22-,24-/m0/s1
InChIKeyHRPGJBBYRARMEK-SSPYTLHUSA-N
MW399.49 g/mol
LogP4.04
Rot. Bonds4

About [(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone

[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone (PubChem CID 171909788) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is [(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
PubChem CID171909788
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
SMILESCOc1ccc([C@H]2[C@H]3CN(c4ccccn4)C[C@H]3CN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H25N3O2/c1-30-21-12-10-18(11-13-21)24-22-17-27(23-9-5-6-14-26-23)15-20(22)16-28(24)25(29)19-7-3-2-4-8-19/h2-14,20,22,24H,15-17H2,1H3/t20-,22-,24-/m0/s1
InChIKeyHRPGJBBYRARMEK-SSPYTLHUSA-N
XLogP4.04
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The IUPAC name of [(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) is [(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone.
What is the SMILES notation for [(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The canonical SMILES for [(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone is COc1ccc([C@H]2[C@H]3CN(c4ccccn4)C[C@H]3CN2C(=O)c2ccccc2)cc1.
What is the InChIKey of [(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The InChIKey is HRPGJBBYRARMEK-SSPYTLHUSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-30-21-12-10-18(11-13-21)24-22-17-27(23-9-5-6-14-26-23)15-20(22)16-28(24)25(29)19-7-3-2-4-8-19/h2-14,20,22,24H,15-17H2,1H3/t20-,22-,24-/m0/s1.
What are the key properties of [(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone has a molecular weight of 399.49 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone is sourced from PubChem (CID 171909788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).