2-[1-amino-3-(azetidin-3-ylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C28H30N6O3 — CID 174285820

About 2-[1-amino-3-(azetidin-3-ylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

2-[1-amino-3-(azetidin-3-ylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 174285820) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[1-amino-3-(azetidin-3-ylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 2-[1-amino-3-(azetidin-3-ylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 174285820
• Molecular Formula: C28H30N6O3
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.24
• IUPAC Name: 2-[1-amino-3-(azetidin-3-ylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: Cc1cccc(C)c1Oc1cn(C)c(=O)cc1-c1cn(C)c(=O)c2[nH]c(C(=CN)/C=N/C3CNC3)cc12
• InChI: InChI=1S/C28H30N6O3/c1-16-6-5-7-17(2)27(16)37-24-15-33(3)25(35)9-20(24)22-14-34(4)28(36)26-21(22)8-23(32-26)18(10-29)11-31-19-12-30-13-19/h5-11,14-15,19,30,32H,12-13,29H2,1-4H3/b18-10?,31-11+
• InChIKey: PVBCFGPMFAOTCI-NHPFAPNFSA-N
• XLogP: 2.98
• TPSA: 119.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-3-(azetidin-3-ylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 2-[1-amino-3-(azetidin-3-ylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 174285820) is 2-[1-amino-3-(azetidin-3-ylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 2-[1-amino-3-(azetidin-3-ylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 2-[1-amino-3-(azetidin-3-ylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is Cc1cccc(C)c1Oc1cn(C)c(=O)cc1-c1cn(C)c(=O)c2[nH]c(C(=CN)/C=N/C3CNC3)cc12.

What is the InChIKey of 2-[1-amino-3-(azetidin-3-ylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is PVBCFGPMFAOTCI-NHPFAPNFSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-16-6-5-7-17(2)27(16)37-24-15-33(3)25(35)9-20(24)22-14-34(4)28(36)26-21(22)8-23(32-26)18(10-29)11-31-19-12-30-13-19/h5-11,14-15,19,30,32H,12-13,29H2,1-4H3/b18-10?,31-11+.

What are the key properties of 2-[1-amino-3-(azetidin-3-ylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

2-[1-amino-3-(azetidin-3-ylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 498.59 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-amino-3-(azetidin-3-ylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 174285820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).