(1S)-1-(4-ethoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H33N2O5+ — CID 2144539

IUPAC(1S)-1-(4-ethoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C28H32N2O5/c1-4-34-21-8-6-20(7-9-21)25-24-26(31)22-16-18(2)19(3)17-23(22)35-27(24)28(32)30(25)11-5-10-29-12-14-33-15-13-29/h6-9,16-17,25H,4-5,10-15H2,1-3H3/p+1/t25-/m0/s1
InChIKeyMEDFWXPVXHBGET-VWLOTQADSA-O
MW477.58 g/mol
LogP2.66
Rot. Bonds7

About (1S)-1-(4-ethoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-1-(4-ethoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2144539) has the molecular formula C28H33N2O5+ and a molecular weight of 477.58 g/mol. Its IUPAC name is (1S)-1-(4-ethoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-1-(4-ethoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2144539
Molecular FormulaC28H33N2O5+
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name(1S)-1-(4-ethoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C28H32N2O5/c1-4-34-21-8-6-20(7-9-21)25-24-26(31)22-16-18(2)19(3)17-23(22)35-27(24)28(32)30(25)11-5-10-29-12-14-33-15-13-29/h6-9,16-17,25H,4-5,10-15H2,1-3H3/p+1/t25-/m0/s1
InChIKeyMEDFWXPVXHBGET-VWLOTQADSA-O
XLogP2.66
TPSA73.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-(4-ethoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

(1R)-1-(4-ethoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2009678
(1S)-1-(4-ethoxyphenyl)-7-methyl-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 28836137
3-[6,7-dimethyl-3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 5013603
7-chloro-1-(3,4-dimethoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3356299
(1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2242619
6-ethoxy-2-(3-morpholin-4-ylpropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23472621
1-(4-ethoxyphenyl)-2-(furan-2-ylmethyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820457
7-chloro-2-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19134388
1-(3-ethoxy-4-hydroxyphenyl)-6,7-dimethyl-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709409
1-(4-hexoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820520
(1R)-2-[2-(dimethylamino)ethyl]-6,7-dimethyl-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41019785
1-(3-butoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705262

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-ethoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-1-(4-ethoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2144539) is (1S)-1-(4-ethoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-1-(4-ethoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-1-(4-ethoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1.
What is the InChIKey of (1S)-1-(4-ethoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is MEDFWXPVXHBGET-VWLOTQADSA-O. The full InChI is InChI=1S/C28H32N2O5/c1-4-34-21-8-6-20(7-9-21)25-24-26(31)22-16-18(2)19(3)17-23(22)35-27(24)28(32)30(25)11-5-10-29-12-14-33-15-13-29/h6-9,16-17,25H,4-5,10-15H2,1-3H3/p+1/t25-/m0/s1.
What are the key properties of (1S)-1-(4-ethoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-1-(4-ethoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 477.58 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-ethoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2144539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).