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

C28H32N2O5 — CID 73262291

IUPAC1-(3,4-diethoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1ccc(C2C3=C(OC4CCC(C)CC4C3=O)C(=O)N2Cc2cccnc2)cc1OCC
InChIInChI=1S/C28H32N2O5/c1-4-33-22-11-9-19(14-23(22)34-5-2)25-24-26(31)20-13-17(3)8-10-21(20)35-27(24)28(32)30(25)16-18-7-6-12-29-15-18/h6-7,9,11-12,14-15,17,20-21,25H,4-5,8,10,13,16H2,1-3H3
InChIKeyCHKMRLKXHJRPRA-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.62
Rot. Bonds7

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

1-(3,4-diethoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 73262291) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID73262291
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name1-(3,4-diethoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1ccc(C2C3=C(OC4CCC(C)CC4C3=O)C(=O)N2Cc2cccnc2)cc1OCC
InChIInChI=1S/C28H32N2O5/c1-4-33-22-11-9-19(14-23(22)34-5-2)25-24-26(31)20-13-17(3)8-10-21(20)35-27(24)28(32)30(25)16-18-7-6-12-29-15-18/h6-7,9,11-12,14-15,17,20-21,25H,4-5,8,10,13,16H2,1-3H3
InChIKeyCHKMRLKXHJRPRA-UHFFFAOYSA-N
XLogP4.62
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-diethoxyphenyl)-7-methyl-2-(pyridin-3-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-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
1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(furan-2-ylmethyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73262113
7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78252239
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-(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
7-chloro-1-(4-ethylphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78253449
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
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
1-(3-chlorophenyl)-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254430
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3,4-diethoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 73262291) is 1-(3,4-diethoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1ccc(C2C3=C(OC4CCC(C)CC4C3=O)C(=O)N2Cc2cccnc2)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is CHKMRLKXHJRPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-4-33-22-11-9-19(14-23(22)34-5-2)25-24-26(31)20-13-17(3)8-10-21(20)35-27(24)28(32)30(25)16-18-7-6-12-29-15-18/h6-7,9,11-12,14-15,17,20-21,25H,4-5,8,10,13,16H2,1-3H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3,4-diethoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 476.57 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 73262291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).