4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C27H28N4O3 — CID 123865256

IUPAC4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCON=C(c1ccc(C)cc1)C1C(=O)C(=O)N(c2ccc(C)nn2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C27H28N4O3/c1-16(2)19-11-13-21(14-12-19)25-23(24(30-34-5)20-9-6-17(3)7-10-20)26(32)27(33)31(25)22-15-8-18(4)28-29-22/h6-16,23,25H,1-5H3
InChIKeyJHOXTXSWMLMRGB-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.54
Rot. Bonds6

About 4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 123865256) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID123865256
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCON=C(c1ccc(C)cc1)C1C(=O)C(=O)N(c2ccc(C)nn2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C27H28N4O3/c1-16(2)19-11-13-21(14-12-19)25-23(24(30-34-5)20-9-6-17(3)7-10-20)26(32)27(33)31(25)22-15-8-18(4)28-29-22/h6-16,23,25H,1-5H3
InChIKeyJHOXTXSWMLMRGB-UHFFFAOYSA-N
XLogP4.54
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 123865256) is 4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CON=C(c1ccc(C)cc1)C1C(=O)C(=O)N(c2ccc(C)nn2)C1c1ccc(C(C)C)cc1.
What is the InChIKey of 4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is JHOXTXSWMLMRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-16(2)19-11-13-21(14-12-19)25-23(24(30-34-5)20-9-6-17(3)7-10-20)26(32)27(33)31(25)22-15-8-18(4)28-29-22/h6-16,23,25H,1-5H3.
What are the key properties of 4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 456.55 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 123865256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).