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

C21H27ClN2O3 — CID 73328033

IUPAC3-(4-chlorophenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCN1CCN(CC2C(O)CCC3C(=O)C(c4ccc(Cl)cc4)=COC32)CC1
InChIInChI=1S/C21H27ClN2O3/c1-23-8-10-24(11-9-23)12-17-19(25)7-6-16-20(26)18(13-27-21(16)17)14-2-4-15(22)5-3-14/h2-5,13,16-17,19,21,25H,6-12H2,1H3
InChIKeyGPTTXVPDXFGJSL-UHFFFAOYSA-N
MW390.91 g/mol
LogP2.28
Rot. Bonds3

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

3-(4-chlorophenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 73328033) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID73328033
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name3-(4-chlorophenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCN1CCN(CC2C(O)CCC3C(=O)C(c4ccc(Cl)cc4)=COC32)CC1
InChIInChI=1S/C21H27ClN2O3/c1-23-8-10-24(11-9-23)12-17-19(25)7-6-16-20(26)18(13-27-21(16)17)14-2-4-15(22)5-3-14/h2-5,13,16-17,19,21,25H,6-12H2,1H3
InChIKeyGPTTXVPDXFGJSL-UHFFFAOYSA-N
XLogP2.28
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 73328033) is 3-(4-chlorophenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one is CN1CCN(CC2C(O)CCC3C(=O)C(c4ccc(Cl)cc4)=COC32)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is GPTTXVPDXFGJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-23-8-10-24(11-9-23)12-17-19(25)7-6-16-20(26)18(13-27-21(16)17)14-2-4-15(22)5-3-14/h2-5,13,16-17,19,21,25H,6-12H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-chlorophenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 390.91 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 73328033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).