6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-2-(2-methoxypyrimidin-5-yl)-1-methyl-6H-pyrrolo[3,4-b]pyrrol-4-one

C25H23Cl2N5O3 — CID 163585700

IUPAC6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-2-(2-methoxypyrimidin-5-yl)-1-methyl-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESC=C(/C=C\C(Cl)=C/C)C1c2c(cc(-c3cnc(OC)nc3)n2C)C(=O)N1c1cc(Cl)c(=O)n(C)c1
InChIInChI=1S/C25H23Cl2N5O3/c1-6-16(26)8-7-14(2)21-22-18(10-20(31(22)4)15-11-28-25(35-5)29-12-15)23(33)32(21)17-9-19(27)24(34)30(3)13-17/h6-13,21H,2H2,1,3-5H3/b8-7-,16-6+
InChIKeyGLGWYEJDHMTUDZ-YCGHPLDRSA-N
MW512.40 g/mol
LogP4.80
Rot. Bonds6

About 6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-2-(2-methoxypyrimidin-5-yl)-1-methyl-6H-pyrrolo[3,4-b]pyrrol-4-one

6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-2-(2-methoxypyrimidin-5-yl)-1-methyl-6H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 163585700) has the molecular formula C25H23Cl2N5O3 and a molecular weight of 512.40 g/mol. Its IUPAC name is 6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-2-(2-methoxypyrimidin-5-yl)-1-methyl-6H-pyrrolo[3,4-b]pyrrol-4-one.

Molecular Properties

Compound Name6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-2-(2-methoxypyrimidin-5-yl)-1-methyl-6H-pyrrolo[3,4-b]pyrrol-4-one
PubChem CID163585700
Molecular FormulaC25H23Cl2N5O3
Molecular Weight512.40 g/mol
Exact Mass511.12
IUPAC Name6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-2-(2-methoxypyrimidin-5-yl)-1-methyl-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESC=C(/C=C\C(Cl)=C/C)C1c2c(cc(-c3cnc(OC)nc3)n2C)C(=O)N1c1cc(Cl)c(=O)n(C)c1
InChIInChI=1S/C25H23Cl2N5O3/c1-6-16(26)8-7-14(2)21-22-18(10-20(31(22)4)15-11-28-25(35-5)29-12-15)23(33)32(21)17-9-19(27)24(34)30(3)13-17/h6-13,21H,2H2,1,3-5H3/b8-7-,16-6+
InChIKeyGLGWYEJDHMTUDZ-YCGHPLDRSA-N
XLogP4.80
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-2-(2-methoxypyrimidin-5-yl)-1-methyl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The IUPAC name of 6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-2-(2-methoxypyrimidin-5-yl)-1-methyl-6H-pyrrolo[3,4-b]pyrrol-4-one (CID 163585700) is 6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-2-(2-methoxypyrimidin-5-yl)-1-methyl-6H-pyrrolo[3,4-b]pyrrol-4-one.
What is the SMILES notation for 6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-2-(2-methoxypyrimidin-5-yl)-1-methyl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The canonical SMILES for 6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-2-(2-methoxypyrimidin-5-yl)-1-methyl-6H-pyrrolo[3,4-b]pyrrol-4-one is C=C(/C=C\C(Cl)=C/C)C1c2c(cc(-c3cnc(OC)nc3)n2C)C(=O)N1c1cc(Cl)c(=O)n(C)c1.
What is the InChIKey of 6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-2-(2-methoxypyrimidin-5-yl)-1-methyl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The InChIKey is GLGWYEJDHMTUDZ-YCGHPLDRSA-N. The full InChI is InChI=1S/C25H23Cl2N5O3/c1-6-16(26)8-7-14(2)21-22-18(10-20(31(22)4)15-11-28-25(35-5)29-12-15)23(33)32(21)17-9-19(27)24(34)30(3)13-17/h6-13,21H,2H2,1,3-5H3/b8-7-,16-6+.
What are the key properties of 6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-2-(2-methoxypyrimidin-5-yl)-1-methyl-6H-pyrrolo[3,4-b]pyrrol-4-one?
6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-2-(2-methoxypyrimidin-5-yl)-1-methyl-6H-pyrrolo[3,4-b]pyrrol-4-one has a molecular weight of 512.40 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-2-(2-methoxypyrimidin-5-yl)-1-methyl-6H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 163585700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).