4-[(4-aminophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methyl]-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[1,2-a]pyrazin-1-one

C30H27N5O3 — CID 67441940

About 4-[(4-aminophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methyl]-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[1,2-a]pyrazin-1-one

4-[(4-aminophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methyl]-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 67441940) has the molecular formula C30H27N5O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methyl]-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

• Compound Name: 4-[(4-aminophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methyl]-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[1,2-a]pyrazin-1-one
• PubChem CID: 67441940
• Molecular Formula: C30H27N5O3
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.21
• IUPAC Name: 4-[(4-aminophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methyl]-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[1,2-a]pyrazin-1-one
• SMILES: COc1ccc(Cn2cc(Cc3ccc(N)cc3)n3cc(-c4c[nH]c5ncccc45)cc3c2=O)c(OC)c1
• InChI: InChI=1S/C30H27N5O3/c1-37-24-10-7-20(28(14-24)38-2)16-34-18-23(12-19-5-8-22(31)9-6-19)35-17-21(13-27(35)30(34)36)26-15-33-29-25(26)4-3-11-32-29/h3-11,13-15,17-18H,12,16,31H2,1-2H3,(H,32,33)
• InChIKey: YISUGNLBCPYGBP-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 99.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methyl]-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[1,2-a]pyrazin-1-one?

The IUPAC name of 4-[(4-aminophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methyl]-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[1,2-a]pyrazin-1-one (CID 67441940) is 4-[(4-aminophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methyl]-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[1,2-a]pyrazin-1-one.

What is the SMILES notation for 4-[(4-aminophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methyl]-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[1,2-a]pyrazin-1-one?

The canonical SMILES for 4-[(4-aminophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methyl]-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[1,2-a]pyrazin-1-one is COc1ccc(Cn2cc(Cc3ccc(N)cc3)n3cc(-c4c[nH]c5ncccc45)cc3c2=O)c(OC)c1.

What is the InChIKey of 4-[(4-aminophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methyl]-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[1,2-a]pyrazin-1-one?

The InChIKey is YISUGNLBCPYGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3/c1-37-24-10-7-20(28(14-24)38-2)16-34-18-23(12-19-5-8-22(31)9-6-19)35-17-21(13-27(35)30(34)36)26-15-33-29-25(26)4-3-11-32-29/h3-11,13-15,17-18H,12,16,31H2,1-2H3,(H,32,33).

What are the key properties of 4-[(4-aminophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methyl]-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[1,2-a]pyrazin-1-one?

4-[(4-aminophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methyl]-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 505.58 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-aminophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methyl]-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 67441940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).