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

C26H28ClN2O6+ — CID 2242619

IUPAC(1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC
InChIInChI=1S/C26H27ClN2O6/c1-32-20-6-4-16(14-21(20)33-2)23-22-24(30)18-15-17(27)5-7-19(18)35-25(22)26(31)29(23)9-3-8-28-10-12-34-13-11-28/h4-7,14-15,23H,3,8-13H2,1-2H3/p+1/t23-/m0/s1
InChIKeyMNOYZCPFFYKJPT-QHCPKHFHSA-O
MW499.97 g/mol
LogP2.31
Rot. Bonds7

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

(1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2242619) has the molecular formula C26H28ClN2O6+ and a molecular weight of 499.97 g/mol. Its IUPAC name is (1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2242619
Molecular FormulaC26H28ClN2O6+
Molecular Weight499.97 g/mol
Exact Mass499.16
IUPAC Name(1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC
InChIInChI=1S/C26H27ClN2O6/c1-32-20-6-4-16(14-21(20)33-2)23-22-24(30)18-15-17(27)5-7-19(18)35-25(22)26(31)29(23)9-3-8-28-10-12-34-13-11-28/h4-7,14-15,23H,3,8-13H2,1-2H3/p+1/t23-/m0/s1
InChIKeyMNOYZCPFFYKJPT-QHCPKHFHSA-O
XLogP2.31
TPSA82.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-1-(3,4-dimethoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3356299
7-chloro-1-(3,4-dimethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709297
(1S)-7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-morpholin-4-ium-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2204594
7-chloro-1-(4-ethoxy-3-methoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709295
7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705186
7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709335
7-chloro-2-(2-methoxyethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706158
(1S)-1-(3,4-dimethoxyphenyl)-7-fluoro-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 28835415
7-chloro-2-[3-(dimethylamino)propyl]-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706018
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2954803
7-chloro-1-(3,4-dichlorophenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706409
(1R)-7-chloro-1-(3-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316067

Frequently Asked Questions

What is the IUPAC name of (1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (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) is (1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC.
What is the InChIKey of (1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is MNOYZCPFFYKJPT-QHCPKHFHSA-O. The full InChI is InChI=1S/C26H27ClN2O6/c1-32-20-6-4-16(14-21(20)33-2)23-22-24(30)18-15-17(27)5-7-19(18)35-25(22)26(31)29(23)9-3-8-28-10-12-34-13-11-28/h4-7,14-15,23H,3,8-13H2,1-2H3/p+1/t23-/m0/s1.
What are the key properties of (1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 499.97 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2242619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).