(7S)-7-(4-methoxy-2-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C22H20N4O5 — CID 92714257

About (7S)-7-(4-methoxy-2-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

(7S)-7-(4-methoxy-2-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92714257) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is (7S)-7-(4-methoxy-2-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7S)-7-(4-methoxy-2-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 92714257
• Molecular Formula: C22H20N4O5
• Molecular Weight: 420.43 g/mol
• Exact Mass: 420.14
• IUPAC Name: (7S)-7-(4-methoxy-2-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1ccc(CN2C(=O)c3cccnc3[C@H]2Nc2ccc(OC)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C22H20N4O5/c1-30-15-7-5-14(6-8-15)13-25-21(20-17(22(25)27)4-3-11-23-20)24-18-10-9-16(31-2)12-19(18)26(28)29/h3-12,21,24H,13H2,1-2H3/t21-/m0/s1
• InChIKey: YZLSJZPLQKCSQA-NRFANRHFSA-N
• XLogP: 3.77
• TPSA: 106.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.43
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-methoxy-2-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of (7S)-7-(4-methoxy-2-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92714257) is (7S)-7-(4-methoxy-2-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for (7S)-7-(4-methoxy-2-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for (7S)-7-(4-methoxy-2-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2C(=O)c3cccnc3[C@H]2Nc2ccc(OC)cc2[N+](=O)[O-])cc1.

What is the InChIKey of (7S)-7-(4-methoxy-2-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is YZLSJZPLQKCSQA-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-30-15-7-5-14(6-8-15)13-25-21(20-17(22(25)27)4-3-11-23-20)24-18-10-9-16(31-2)12-19(18)26(28)29/h3-12,21,24H,13H2,1-2H3/t21-/m0/s1.

What are the key properties of (7S)-7-(4-methoxy-2-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

(7S)-7-(4-methoxy-2-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 420.43 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(4-methoxy-2-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92714257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).