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

C26H27BrN2O5 — CID 78369743

IUPAC1-(3-bromo-4-hydroxy-5-methoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2C3=C(OC4C(C)CC(C)CC4C3=O)C(=O)N2Cc2cccnc2)cc(Br)c1O
InChIInChI=1S/C26H27BrN2O5/c1-13-7-14(2)24-17(8-13)22(30)20-21(16-9-18(27)23(31)19(10-16)33-3)29(26(32)25(20)34-24)12-15-5-4-6-28-11-15/h4-6,9-11,13-14,17,21,24,31H,7-8,12H2,1-3H3
InChIKeyGXQUBMGDRUFPFB-UHFFFAOYSA-N
MW527.42 g/mol
LogP4.55
Rot. Bonds4

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

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78369743) has the molecular formula C26H27BrN2O5 and a molecular weight of 527.42 g/mol. Its IUPAC name is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-5,7-dimethyl-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-bromo-4-hydroxy-5-methoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78369743
Molecular FormulaC26H27BrN2O5
Molecular Weight527.42 g/mol
Exact Mass526.11
IUPAC Name1-(3-bromo-4-hydroxy-5-methoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2C3=C(OC4C(C)CC(C)CC4C3=O)C(=O)N2Cc2cccnc2)cc(Br)c1O
InChIInChI=1S/C26H27BrN2O5/c1-13-7-14(2)24-17(8-13)22(30)20-21(16-9-18(27)23(31)19(10-16)33-3)29(26(32)25(20)34-24)12-15-5-4-6-28-11-15/h4-6,9-11,13-14,17,21,24,31H,7-8,12H2,1-3H3
InChIKeyGXQUBMGDRUFPFB-UHFFFAOYSA-N
XLogP4.55
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-5,7-dimethyl-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-(4-chlorophenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78251953
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
2-benzyl-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261465
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
(4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98325493
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
2-[(4-fluorophenyl)methyl]-1-(3-hydroxyphenyl)-5,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78247894
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4695839
2-(furan-2-ylmethyl)-1-(3-hydroxyphenyl)-5,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78247901
2-(2-hydroxyethyl)-1-(3-hydroxyphenyl)-5,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78248881
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-5,7-dimethyl-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-bromo-4-hydroxy-5-methoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78369743) is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-5,7-dimethyl-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-bromo-4-hydroxy-5-methoxyphenyl)-5,7-dimethyl-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-bromo-4-hydroxy-5-methoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2C3=C(OC4C(C)CC(C)CC4C3=O)C(=O)N2Cc2cccnc2)cc(Br)c1O.
What is the InChIKey of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is GXQUBMGDRUFPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O5/c1-13-7-14(2)24-17(8-13)22(30)20-21(16-9-18(27)23(31)19(10-16)33-3)29(26(32)25(20)34-24)12-15-5-4-6-28-11-15/h4-6,9-11,13-14,17,21,24,31H,7-8,12H2,1-3H3.
What are the key properties of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-5,7-dimethyl-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 527.42 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-5,7-dimethyl-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 78369743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).