3-[(1R)-1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium

C25H29N2O4+ — CID 2143924

About 3-[(1R)-1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium

3-[(1R)-1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium (PubChem CID 2143924) has the molecular formula C25H29N2O4+ and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-[(1R)-1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium.

Molecular Properties

• Compound Name: 3-[(1R)-1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
• PubChem CID: 2143924
• Molecular Formula: C25H29N2O4+
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.21
• IUPAC Name: 3-[(1R)-1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
• SMILES: COc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1
• InChI: InChI=1S/C25H28N2O4/c1-15-12-19-20(13-16(15)2)31-24-21(23(19)28)22(17-8-6-9-18(14-17)30-5)27(25(24)29)11-7-10-26(3)4/h6,8-9,12-14,22H,7,10-11H2,1-5H3/p+1/t22-/m1/s1
• InChIKey: SHOZPGXGSUJDIG-JOCHJYFZSA-O
• XLogP: 2.50
• TPSA: 64.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?

The IUPAC name of 3-[(1R)-1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium (CID 2143924) is 3-[(1R)-1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium.

What is the SMILES notation for 3-[(1R)-1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?

The canonical SMILES for 3-[(1R)-1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium is COc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1.

What is the InChIKey of 3-[(1R)-1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?

The InChIKey is SHOZPGXGSUJDIG-JOCHJYFZSA-O. The full InChI is InChI=1S/C25H28N2O4/c1-15-12-19-20(13-16(15)2)31-24-21(23(19)28)22(17-8-6-9-18(14-17)30-5)27(25(24)29)11-7-10-26(3)4/h6,8-9,12-14,22H,7,10-11H2,1-5H3/p+1/t22-/m1/s1.

What are the key properties of 3-[(1R)-1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?

3-[(1R)-1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium has a molecular weight of 421.52 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium is sourced from PubChem (CID 2143924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).