3-(4-bromophenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C22H29BrN2O3 — CID 74574171

IUPAC3-(4-bromophenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCN1CCN(CC2C(O)CCC3C(=O)C(c4ccc(Br)cc4)=COC32)CC1
InChIInChI=1S/C22H29BrN2O3/c1-2-24-9-11-25(12-10-24)13-18-20(26)8-7-17-21(27)19(14-28-22(17)18)15-3-5-16(23)6-4-15/h3-6,14,17-18,20,22,26H,2,7-13H2,1H3
InChIKeyPOTDBZZLJGTUFH-UHFFFAOYSA-N
MW449.39 g/mol
LogP2.78
Rot. Bonds4

About 3-(4-bromophenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(4-bromophenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 74574171) has the molecular formula C22H29BrN2O3 and a molecular weight of 449.39 g/mol. Its IUPAC name is 3-(4-bromophenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID74574171
Molecular FormulaC22H29BrN2O3
Molecular Weight449.39 g/mol
Exact Mass448.14
IUPAC Name3-(4-bromophenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCN1CCN(CC2C(O)CCC3C(=O)C(c4ccc(Br)cc4)=COC32)CC1
InChIInChI=1S/C22H29BrN2O3/c1-2-24-9-11-25(12-10-24)13-18-20(26)8-7-17-21(27)19(14-28-22(17)18)15-3-5-16(23)6-4-15/h3-6,14,17-18,20,22,26H,2,7-13H2,1H3
InChIKeyPOTDBZZLJGTUFH-UHFFFAOYSA-N
XLogP2.78
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-bromophenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-bromophenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 74574171) is 3-(4-bromophenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-bromophenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is CCN1CCN(CC2C(O)CCC3C(=O)C(c4ccc(Br)cc4)=COC32)CC1.
What is the InChIKey of 3-(4-bromophenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is POTDBZZLJGTUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O3/c1-2-24-9-11-25(12-10-24)13-18-20(26)8-7-17-21(27)19(14-28-22(17)18)15-3-5-16(23)6-4-15/h3-6,14,17-18,20,22,26H,2,7-13H2,1H3.
What are the key properties of 3-(4-bromophenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-bromophenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 449.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 74574171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).