1-(4-ethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H26N2O4 — CID 73261384

IUPAC1-(4-ethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C25H26N2O4/c1-2-30-18-9-7-17(8-10-18)22-21-23(28)19-5-3-4-6-20(19)31-24(21)25(29)27(22)15-16-11-13-26-14-12-16/h7-14,19-20,22H,2-6,15H2,1H3
InChIKeyDTNQANPXODKNSP-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.98
Rot. Bonds5

About 1-(4-ethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-ethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 73261384) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID73261384
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name1-(4-ethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C25H26N2O4/c1-2-30-18-9-7-17(8-10-18)22-21-23(28)19-5-3-4-6-20(19)31-24(21)25(29)27(22)15-16-11-13-26-14-12-16/h7-14,19-20,22H,2-6,15H2,1H3
InChIKeyDTNQANPXODKNSP-UHFFFAOYSA-N
XLogP3.98
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-ethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73262046
1-(4-butoxy-3-methoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73261381
1-(3-methoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78256560
1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78248988
7-chloro-1-(4-ethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78252908
1-(4-chlorophenyl)-2-ethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254437
2-butyl-1-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73259990
1-(4-butoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78331082
1-(4-ethylphenyl)-2-(2-methoxyethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74711976
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74685409
1-(3,4-diethoxyphenyl)-2-(2-hydroxyethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73260037
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethoxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78263924

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 73261384) is 1-(4-ethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2Cc2ccncc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is DTNQANPXODKNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-2-30-18-9-7-17(8-10-18)22-21-23(28)19-5-3-4-6-20(19)31-24(21)25(29)27(22)15-16-11-13-26-14-12-16/h7-14,19-20,22H,2-6,15H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-ethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 418.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 73261384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).