6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-2-pyridin-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one

C25H21ClN4O2 — CID 122553423

IUPAC6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-2-pyridin-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCc1cc(N2C(=O)c3cc(-c4ccccn4)n(C)c3C2c2ccc(Cl)cc2)cn(C)c1=O
InChIInChI=1S/C25H21ClN4O2/c1-15-12-18(14-28(2)24(15)31)30-22(16-7-9-17(26)10-8-16)23-19(25(30)32)13-21(29(23)3)20-6-4-5-11-27-20/h4-14,22H,1-3H3
InChIKeyLWGUCDPMTIPABX-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.50
Rot. Bonds3

About 6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-2-pyridin-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one

6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-2-pyridin-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 122553423) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-2-pyridin-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-2-pyridin-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
PubChem CID122553423
Molecular FormulaC25H21ClN4O2
Molecular Weight444.92 g/mol
Exact Mass444.14
IUPAC Name6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-2-pyridin-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCc1cc(N2C(=O)c3cc(-c4ccccn4)n(C)c3C2c2ccc(Cl)cc2)cn(C)c1=O
InChIInChI=1S/C25H21ClN4O2/c1-15-12-18(14-28(2)24(15)31)30-22(16-7-9-17(26)10-8-16)23-19(25(30)32)13-21(29(23)3)20-6-4-5-11-27-20/h4-14,22H,1-3H3
InChIKeyLWGUCDPMTIPABX-UHFFFAOYSA-N
XLogP4.50
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-2-pyridin-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The IUPAC name of 6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-2-pyridin-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (CID 122553423) is 6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-2-pyridin-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-2-pyridin-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-2-pyridin-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is Cc1cc(N2C(=O)c3cc(-c4ccccn4)n(C)c3C2c2ccc(Cl)cc2)cn(C)c1=O.
What is the InChIKey of 6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-2-pyridin-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The InChIKey is LWGUCDPMTIPABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c1-15-12-18(14-28(2)24(15)31)30-22(16-7-9-17(26)10-8-16)23-19(25(30)32)13-21(29(23)3)20-6-4-5-11-27-20/h4-14,22H,1-3H3.
What are the key properties of 6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-2-pyridin-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-2-pyridin-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one has a molecular weight of 444.92 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-2-pyridin-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 122553423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).