3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

C25H26N6O2 — CID 177114746

About 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 177114746) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
• PubChem CID: 177114746
• Molecular Formula: C25H26N6O2
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.21
• IUPAC Name: 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
• SMILES: Cc1cc(C)cc(CNc2ncc3n(c2=O)C(C(=O)NCc2cc4cnccc4[nH]2)CC3)c1
• InChI: InChI=1S/C25H26N6O2/c1-15-7-16(2)9-17(8-15)11-27-23-25(33)31-20(14-28-23)3-4-22(31)24(32)29-13-19-10-18-12-26-6-5-21(18)30-19/h5-10,12,14,22,30H,3-4,11,13H2,1-2H3,(H,27,28)(H,29,32)
• InChIKey: OSFQTRPYUQYWDV-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 104.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

The IUPAC name of 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (CID 177114746) is 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide.

What is the SMILES notation for 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

The canonical SMILES for 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is Cc1cc(C)cc(CNc2ncc3n(c2=O)C(C(=O)NCc2cc4cnccc4[nH]2)CC3)c1.

What is the InChIKey of 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

The InChIKey is OSFQTRPYUQYWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-15-7-16(2)9-17(8-15)11-27-23-25(33)31-20(14-28-23)3-4-22(31)24(32)29-13-19-10-18-12-26-6-5-21(18)30-19/h5-10,12,14,22,30H,3-4,11,13H2,1-2H3,(H,27,28)(H,29,32).

What are the key properties of 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 177114746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).