5-[6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-oxo-3-propyl-6H-pyrrolo[3,4-d]imidazol-2-yl]pyridine-3-carbonitrile

C27H23ClN6O2 — CID 86567637

IUPAC5-[6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-oxo-3-propyl-6H-pyrrolo[3,4-d]imidazol-2-yl]pyridine-3-carbonitrile
SMILESCCCn1c(-c2cncc(C#N)c2)nc2c1C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1
InChIInChI=1S/C27H23ClN6O2/c1-4-9-33-24-22(31-25(33)19-11-17(12-29)13-30-14-19)23(18-5-7-20(28)8-6-18)34(27(24)36)21-10-16(2)26(35)32(3)15-21/h5-8,10-11,13-15,23H,4,9H2,1-3H3
InChIKeyJEBJXGHLBZQKNY-UHFFFAOYSA-N
MW498.97 g/mol
LogP4.64
Rot. Bonds5

About 5-[6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-oxo-3-propyl-6H-pyrrolo[3,4-d]imidazol-2-yl]pyridine-3-carbonitrile

5-[6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-oxo-3-propyl-6H-pyrrolo[3,4-d]imidazol-2-yl]pyridine-3-carbonitrile (PubChem CID 86567637) has the molecular formula C27H23ClN6O2 and a molecular weight of 498.97 g/mol. Its IUPAC name is 5-[6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-oxo-3-propyl-6H-pyrrolo[3,4-d]imidazol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-oxo-3-propyl-6H-pyrrolo[3,4-d]imidazol-2-yl]pyridine-3-carbonitrile
PubChem CID86567637
Molecular FormulaC27H23ClN6O2
Molecular Weight498.97 g/mol
Exact Mass498.16
IUPAC Name5-[6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-oxo-3-propyl-6H-pyrrolo[3,4-d]imidazol-2-yl]pyridine-3-carbonitrile
SMILESCCCn1c(-c2cncc(C#N)c2)nc2c1C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1
InChIInChI=1S/C27H23ClN6O2/c1-4-9-33-24-22(31-25(33)19-11-17(12-29)13-30-14-19)23(18-5-7-20(28)8-6-18)34(27(24)36)21-10-16(2)26(35)32(3)15-21/h5-8,10-11,13-15,23H,4,9H2,1-3H3
InChIKeyJEBJXGHLBZQKNY-UHFFFAOYSA-N
XLogP4.64
TPSA96.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-oxo-3-propyl-6H-pyrrolo[3,4-d]imidazol-2-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-oxo-3-propyl-6H-pyrrolo[3,4-d]imidazol-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-oxo-3-propyl-6H-pyrrolo[3,4-d]imidazol-2-yl]pyridine-3-carbonitrile (CID 86567637) is 5-[6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-oxo-3-propyl-6H-pyrrolo[3,4-d]imidazol-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-oxo-3-propyl-6H-pyrrolo[3,4-d]imidazol-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-oxo-3-propyl-6H-pyrrolo[3,4-d]imidazol-2-yl]pyridine-3-carbonitrile is CCCn1c(-c2cncc(C#N)c2)nc2c1C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1.
What is the InChIKey of 5-[6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-oxo-3-propyl-6H-pyrrolo[3,4-d]imidazol-2-yl]pyridine-3-carbonitrile?
The InChIKey is JEBJXGHLBZQKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O2/c1-4-9-33-24-22(31-25(33)19-11-17(12-29)13-30-14-19)23(18-5-7-20(28)8-6-18)34(27(24)36)21-10-16(2)26(35)32(3)15-21/h5-8,10-11,13-15,23H,4,9H2,1-3H3.
What are the key properties of 5-[6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-oxo-3-propyl-6H-pyrrolo[3,4-d]imidazol-2-yl]pyridine-3-carbonitrile?
5-[6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-oxo-3-propyl-6H-pyrrolo[3,4-d]imidazol-2-yl]pyridine-3-carbonitrile has a molecular weight of 498.97 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-oxo-3-propyl-6H-pyrrolo[3,4-d]imidazol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 86567637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).