3-amino-7-methoxy-5-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]quinoline-4,9-dione

C31H26N4O5 — CID 59023418

About 3-amino-7-methoxy-5-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]quinoline-4,9-dione

3-amino-7-methoxy-5-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]quinoline-4,9-dione (PubChem CID 59023418) has the molecular formula C31H26N4O5 and a molecular weight of 534.57 g/mol. Its IUPAC name is 3-amino-7-methoxy-5-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]quinoline-4,9-dione.

Molecular Properties

• Compound Name: 3-amino-7-methoxy-5-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]quinoline-4,9-dione
• PubChem CID: 59023418
• Molecular Formula: C31H26N4O5
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.19
• IUPAC Name: 3-amino-7-methoxy-5-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]quinoline-4,9-dione
• SMILES: COc1ccc(Cn2c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)[nH]c3c3c(=O)cc(OC)cc32)cc1
• InChI: InChI=1S/C31H26N4O5/c1-38-21-12-8-19(9-13-21)18-34-25-16-24(39-2)17-26(36)27(25)29-28(31(34)37)30(32)35(33-29)20-10-14-23(15-11-20)40-22-6-4-3-5-7-22/h3-17,33H,18,32H2,1-2H3
• InChIKey: KOTFPUSVWIUTPI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-methoxy-5-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]quinoline-4,9-dione?

The IUPAC name of 3-amino-7-methoxy-5-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]quinoline-4,9-dione (CID 59023418) is 3-amino-7-methoxy-5-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]quinoline-4,9-dione.

What is the SMILES notation for 3-amino-7-methoxy-5-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]quinoline-4,9-dione?

The canonical SMILES for 3-amino-7-methoxy-5-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]quinoline-4,9-dione is COc1ccc(Cn2c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)[nH]c3c3c(=O)cc(OC)cc32)cc1.

What is the InChIKey of 3-amino-7-methoxy-5-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]quinoline-4,9-dione?

The InChIKey is KOTFPUSVWIUTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O5/c1-38-21-12-8-19(9-13-21)18-34-25-16-24(39-2)17-26(36)27(25)29-28(31(34)37)30(32)35(33-29)20-10-14-23(15-11-20)40-22-6-4-3-5-7-22/h3-17,33H,18,32H2,1-2H3.

What are the key properties of 3-amino-7-methoxy-5-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]quinoline-4,9-dione?

3-amino-7-methoxy-5-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]quinoline-4,9-dione has a molecular weight of 534.57 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-7-methoxy-5-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]quinoline-4,9-dione is sourced from PubChem (CID 59023418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).