2-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H36N2O5 — CID 74774038

IUPAC2-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCN(CC)CCN1C(=O)C2=C(C(=O)C3CC(C)CCC3O2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H36N2O5/c1-6-27(7-2)12-13-28-23(17-9-11-20(31-4)21(15-17)32-5)22-24(29)18-14-16(3)8-10-19(18)33-25(22)26(28)30/h9,11,15-16,18-19,23H,6-8,10,12-14H2,1-5H3
InChIKeyWWRBJVQERMOKNE-UHFFFAOYSA-N
MW456.58 g/mol
LogP3.59
Rot. Bonds8

About 2-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 74774038) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID74774038
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Name2-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCN(CC)CCN1C(=O)C2=C(C(=O)C3CC(C)CCC3O2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H36N2O5/c1-6-27(7-2)12-13-28-23(17-9-11-20(31-4)21(15-17)32-5)22-24(29)18-14-16(3)8-10-19(18)33-25(22)26(28)30/h9,11,15-16,18-19,23H,6-8,10,12-14H2,1-5H3
InChIKeyWWRBJVQERMOKNE-UHFFFAOYSA-N
XLogP3.59
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

2-[2-(diethylamino)ethyl]-1-(4-methoxyphenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74724282
2-[(4-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261505
1-(4-hydroxy-3-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261592
7-chloro-1-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261401
7-chloro-1-(3,4-dimethoxyphenyl)-2-(2-morpholin-4-ylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74571054
2-[2-(diethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78383737
1-(4-fluorophenyl)-2-(2-methoxyethyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74715953
2-(furan-2-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255548
1-(3,4-dimethoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255569
1-(3-butoxyphenyl)-2-[3-(dimethylamino)propyl]-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73261163
2-[2-(diethylamino)ethyl]-6,7-dimethyl-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74711240
1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73262294

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 74774038) is 2-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCN(CC)CCN1C(=O)C2=C(C(=O)C3CC(C)CCC3O2)C1c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is WWRBJVQERMOKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-6-27(7-2)12-13-28-23(17-9-11-20(31-4)21(15-17)32-5)22-24(29)18-14-16(3)8-10-19(18)33-25(22)26(28)30/h9,11,15-16,18-19,23H,6-8,10,12-14H2,1-5H3.
What are the key properties of 2-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 456.58 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 74774038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).