(1S)-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H32N2O5 — CID 40849990

IUPAC(1S)-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1OCC
InChIInChI=1S/C27H32N2O5/c1-5-16-33-21-13-12-18(17-22(21)32-6-2)24-23-25(30)19-10-7-8-11-20(19)34-26(23)27(31)29(24)15-9-14-28(3)4/h7-8,10-13,17,24H,5-6,9,14-16H2,1-4H3/t24-/m0/s1
InChIKeyBTXYRJOUFOMVAS-DEOSSOPVSA-N
MW464.56 g/mol
LogP4.48
Rot. Bonds10

About (1S)-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 40849990) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (1S)-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID40849990
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name(1S)-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1OCC
InChIInChI=1S/C27H32N2O5/c1-5-16-33-21-13-12-18(17-22(21)32-6-2)24-23-25(30)19-10-7-8-11-20(19)34-26(23)27(31)29(24)15-9-14-28(3)4/h7-8,10-13,17,24H,5-6,9,14-16H2,1-4H3/t24-/m0/s1
InChIKeyBTXYRJOUFOMVAS-DEOSSOPVSA-N
XLogP4.48
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702880
(1S)-1-(3-ethoxy-4-propoxyphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315395
(1R)-1-(3-ethoxy-4-propoxyphenyl)-2-(3-ethoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40849870
1-(4-butoxy-3-methoxyphenyl)-2-[3-(dimethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702864
(1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27350269
(1R)-1-(4-butoxy-3-ethoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871978
2-[3-(diethylamino)propyl]-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702792
1-(3-ethoxy-4-pentoxyphenyl)-2-(2-methoxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706047
1-(3,4-diethoxyphenyl)-2-(2-methoxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706042
(1S)-2-[3-(dimethylamino)propyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 39866307
(1R)-1-(3,4-diethoxyphenyl)-2-[3-(dimethylamino)propyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 34116886
1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113871

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 40849990) is (1S)-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1OCC.
What is the InChIKey of (1S)-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is BTXYRJOUFOMVAS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-5-16-33-21-13-12-18(17-22(21)32-6-2)24-23-25(30)19-10-7-8-11-20(19)34-26(23)27(31)29(24)15-9-14-28(3)4/h7-8,10-13,17,24H,5-6,9,14-16H2,1-4H3/t24-/m0/s1.
What are the key properties of (1S)-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 464.56 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 40849990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).