1-[4-methyl-2-(3-pyridin-3-ylphenyl)pentanoyl]-4-pyridin-3-ylsulfonyl-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-6-one

C28H28N4O4S — CID 68888798

IUPAC1-[4-methyl-2-(3-pyridin-3-ylphenyl)pentanoyl]-4-pyridin-3-ylsulfonyl-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-6-one
SMILESCC(C)CC(C(=O)N1CC=C2C1C(=O)CN2S(=O)(=O)c1cccnc1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C28H28N4O4S/c1-19(2)14-24(21-7-3-6-20(15-21)22-8-4-11-29-16-22)28(34)31-13-10-25-27(31)26(33)18-32(25)37(35,36)23-9-5-12-30-17-23/h3-12,15-17,19,24,27H,13-14,18H2,1-2H3
InChIKeyFEXWKBZVMNVKHK-UHFFFAOYSA-N
MW516.62 g/mol
LogP3.64
Rot. Bonds7

About 1-[4-methyl-2-(3-pyridin-3-ylphenyl)pentanoyl]-4-pyridin-3-ylsulfonyl-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-6-one

1-[4-methyl-2-(3-pyridin-3-ylphenyl)pentanoyl]-4-pyridin-3-ylsulfonyl-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-6-one (PubChem CID 68888798) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is 1-[4-methyl-2-(3-pyridin-3-ylphenyl)pentanoyl]-4-pyridin-3-ylsulfonyl-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-6-one.

Molecular Properties

Compound Name1-[4-methyl-2-(3-pyridin-3-ylphenyl)pentanoyl]-4-pyridin-3-ylsulfonyl-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-6-one
PubChem CID68888798
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC Name1-[4-methyl-2-(3-pyridin-3-ylphenyl)pentanoyl]-4-pyridin-3-ylsulfonyl-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-6-one
SMILESCC(C)CC(C(=O)N1CC=C2C1C(=O)CN2S(=O)(=O)c1cccnc1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C28H28N4O4S/c1-19(2)14-24(21-7-3-6-20(15-21)22-8-4-11-29-16-22)28(34)31-13-10-25-27(31)26(33)18-32(25)37(35,36)23-9-5-12-30-17-23/h3-12,15-17,19,24,27H,13-14,18H2,1-2H3
InChIKeyFEXWKBZVMNVKHK-UHFFFAOYSA-N
XLogP3.64
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-methyl-2-(3-pyridin-3-ylphenyl)pentanoyl]-4-pyridin-3-ylsulfonyl-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(3-pyridin-3-ylphenyl)pentanoyl]-4-pyridin-3-ylsulfonyl-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-6-one?
The IUPAC name of 1-[4-methyl-2-(3-pyridin-3-ylphenyl)pentanoyl]-4-pyridin-3-ylsulfonyl-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-6-one (CID 68888798) is 1-[4-methyl-2-(3-pyridin-3-ylphenyl)pentanoyl]-4-pyridin-3-ylsulfonyl-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-6-one.
What is the SMILES notation for 1-[4-methyl-2-(3-pyridin-3-ylphenyl)pentanoyl]-4-pyridin-3-ylsulfonyl-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-6-one?
The canonical SMILES for 1-[4-methyl-2-(3-pyridin-3-ylphenyl)pentanoyl]-4-pyridin-3-ylsulfonyl-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-6-one is CC(C)CC(C(=O)N1CC=C2C1C(=O)CN2S(=O)(=O)c1cccnc1)c1cccc(-c2cccnc2)c1.
What is the InChIKey of 1-[4-methyl-2-(3-pyridin-3-ylphenyl)pentanoyl]-4-pyridin-3-ylsulfonyl-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-6-one?
The InChIKey is FEXWKBZVMNVKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-19(2)14-24(21-7-3-6-20(15-21)22-8-4-11-29-16-22)28(34)31-13-10-25-27(31)26(33)18-32(25)37(35,36)23-9-5-12-30-17-23/h3-12,15-17,19,24,27H,13-14,18H2,1-2H3.
What are the key properties of 1-[4-methyl-2-(3-pyridin-3-ylphenyl)pentanoyl]-4-pyridin-3-ylsulfonyl-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-6-one?
1-[4-methyl-2-(3-pyridin-3-ylphenyl)pentanoyl]-4-pyridin-3-ylsulfonyl-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-6-one has a molecular weight of 516.62 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(3-pyridin-3-ylphenyl)pentanoyl]-4-pyridin-3-ylsulfonyl-5,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-6-one is sourced from PubChem (CID 68888798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).