[2-(3-chlorophenyl)phenyl]-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C24H23ClN4O2 — CID 52917245

IUPAC[2-(3-chlorophenyl)phenyl]-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCOc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4cccc(Cl)c4)CC3C2)n1
InChIInChI=1S/C24H23ClN4O2/c1-31-22-9-10-26-24(27-22)29-14-17-12-28(13-18(17)15-29)23(30)21-8-3-2-7-20(21)16-5-4-6-19(25)11-16/h2-11,17-18H,12-15H2,1H3
InChIKeyXIMJBEIRWFTLGH-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.01
Rot. Bonds4

About [2-(3-chlorophenyl)phenyl]-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

[2-(3-chlorophenyl)phenyl]-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 52917245) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is [2-(3-chlorophenyl)phenyl]-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name[2-(3-chlorophenyl)phenyl]-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID52917245
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Name[2-(3-chlorophenyl)phenyl]-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCOc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4cccc(Cl)c4)CC3C2)n1
InChIInChI=1S/C24H23ClN4O2/c1-31-22-9-10-26-24(27-22)29-14-17-12-28(13-18(17)15-29)23(30)21-8-3-2-7-20(21)16-5-4-6-19(25)11-16/h2-11,17-18H,12-15H2,1H3
InChIKeyXIMJBEIRWFTLGH-UHFFFAOYSA-N
XLogP4.01
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(3-chlorophenyl)phenyl]-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)phenyl]-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of [2-(3-chlorophenyl)phenyl]-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 52917245) is [2-(3-chlorophenyl)phenyl]-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for [2-(3-chlorophenyl)phenyl]-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for [2-(3-chlorophenyl)phenyl]-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is COc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4cccc(Cl)c4)CC3C2)n1.
What is the InChIKey of [2-(3-chlorophenyl)phenyl]-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is XIMJBEIRWFTLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-31-22-9-10-26-24(27-22)29-14-17-12-28(13-18(17)15-29)23(30)21-8-3-2-7-20(21)16-5-4-6-19(25)11-16/h2-11,17-18H,12-15H2,1H3.
What are the key properties of [2-(3-chlorophenyl)phenyl]-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
[2-(3-chlorophenyl)phenyl]-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 434.93 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)phenyl]-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 52917245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).