3-[(1S)-3,9-dioxo-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium

C25H29N2O6+ — CID 2059442

IUPAC3-[(1S)-3,9-dioxo-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
SMILESCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC
InChIInChI=1S/C25H28N2O6/c1-26(2)11-8-12-27-21(15-13-18(30-3)23(32-5)19(14-15)31-4)20-22(28)16-9-6-7-10-17(16)33-24(20)25(27)29/h6-7,9-10,13-14,21H,8,11-12H2,1-5H3/p+1/t21-/m0/s1
InChIKeyKPXZIAPGFMPLKI-NRFANRHFSA-O
MW453.52 g/mol
LogP1.90
Rot. Bonds8

About 3-[(1S)-3,9-dioxo-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium

3-[(1S)-3,9-dioxo-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium (PubChem CID 2059442) has the molecular formula C25H29N2O6+ and a molecular weight of 453.52 g/mol. Its IUPAC name is 3-[(1S)-3,9-dioxo-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(1S)-3,9-dioxo-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
PubChem CID2059442
Molecular FormulaC25H29N2O6+
Molecular Weight453.52 g/mol
Exact Mass453.20
IUPAC Name3-[(1S)-3,9-dioxo-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
SMILESCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC
InChIInChI=1S/C25H28N2O6/c1-26(2)11-8-12-27-21(15-13-18(30-3)23(32-5)19(14-15)31-4)20-22(28)16-9-6-7-10-17(16)33-24(20)25(27)29/h6-7,9-10,13-14,21H,8,11-12H2,1-5H3/p+1/t21-/m0/s1
InChIKeyKPXZIAPGFMPLKI-NRFANRHFSA-O
XLogP1.90
TPSA82.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1S)-3,9-dioxo-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium with MolForge

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Related Compounds

3-[(1R)-1-(2-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2004249
3-[(1R)-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2005998
2-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3395784
(1S)-2-[2-(diethylamino)ethyl]-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2011447
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820012
2-methyl-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3799985
1-(3,4-dimethoxyphenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706307
(1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316461
3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2003313
(1S)-2-(pyridin-4-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316976
3-[(1R)-1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2143924
3-[(1R)-7-fluoro-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 7196572

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-3,9-dioxo-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(1S)-3,9-dioxo-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium (CID 2059442) is 3-[(1S)-3,9-dioxo-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(1S)-3,9-dioxo-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(1S)-3,9-dioxo-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium is COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC.
What is the InChIKey of 3-[(1S)-3,9-dioxo-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?
The InChIKey is KPXZIAPGFMPLKI-NRFANRHFSA-O. The full InChI is InChI=1S/C25H28N2O6/c1-26(2)11-8-12-27-21(15-13-18(30-3)23(32-5)19(14-15)31-4)20-22(28)16-9-6-7-10-17(16)33-24(20)25(27)29/h6-7,9-10,13-14,21H,8,11-12H2,1-5H3/p+1/t21-/m0/s1.
What are the key properties of 3-[(1S)-3,9-dioxo-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?
3-[(1S)-3,9-dioxo-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium has a molecular weight of 453.52 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-3,9-dioxo-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium is sourced from PubChem (CID 2059442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).