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

C23H25N2O4+ — CID 2005998

IUPAC3-[(1R)-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
SMILESCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)c1
InChIInChI=1S/C23H24N2O4/c1-24(2)12-7-13-25-20(15-8-6-9-16(14-15)28-3)19-21(26)17-10-4-5-11-18(17)29-22(19)23(25)27/h4-6,8-11,14,20H,7,12-13H2,1-3H3/p+1/t20-/m1/s1
InChIKeyANEKXUGDROWEOJ-HXUWFJFHSA-O
MW393.46 g/mol
LogP1.88
Rot. Bonds6

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

3-[(1R)-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium (PubChem CID 2005998) has the molecular formula C23H25N2O4+ and a molecular weight of 393.46 g/mol. Its IUPAC name is 3-[(1R)-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(1R)-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
PubChem CID2005998
Molecular FormulaC23H25N2O4+
Molecular Weight393.46 g/mol
Exact Mass393.18
IUPAC Name3-[(1R)-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
SMILESCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)c1
InChIInChI=1S/C23H24N2O4/c1-24(2)12-7-13-25-20(15-8-6-9-16(14-15)28-3)19-21(26)17-10-4-5-11-18(17)29-22(19)23(25)27/h4-6,8-11,14,20H,7,12-13H2,1-3H3/p+1/t20-/m1/s1
InChIKeyANEKXUGDROWEOJ-HXUWFJFHSA-O
XLogP1.88
TPSA64.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2003313
3-[(1R)-1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2143924
2-[(1R)-6-methoxy-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium
CID 7644407
3-[(1S)-3,9-dioxo-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2059442
(1R)-2-(3-ethoxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40849874
3-[(1R)-1-(3-fluorophenyl)-6-methoxy-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 7641265
2-[(1R)-6-methoxy-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium
CID 7645643
(1S)-2-benzyl-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1034380
3-[(1R)-1-(2-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2004249
3-[7-bromo-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium
CID 4292274
3-[(1R)-7-chloro-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2242530
(1R)-7-bromo-2-(3-hydroxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41028049

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(1R)-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium (CID 2005998) is 3-[(1R)-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(1R)-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(1R)-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium is COc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)c1.
What is the InChIKey of 3-[(1R)-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?
The InChIKey is ANEKXUGDROWEOJ-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H24N2O4/c1-24(2)12-7-13-25-20(15-8-6-9-16(14-15)28-3)19-21(26)17-10-4-5-11-18(17)29-22(19)23(25)27/h4-6,8-11,14,20H,7,12-13H2,1-3H3/p+1/t20-/m1/s1.
What are the key properties of 3-[(1R)-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?
3-[(1R)-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium has a molecular weight of 393.46 g/mol, XLogP of 1.88, 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)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium is sourced from PubChem (CID 2005998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).