ethanol;7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one;dihydrochloride

C25H37Cl2N3O5 — CID 20548790

IUPACethanol;7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one;dihydrochloride
SMILESCC1(C)CC(=O)c2ccc(OCC(O)CN3CCN(c4ccccn4)CC3)cc2O1.CCO.Cl.Cl
InChIInChI=1S/C23H29N3O4.C2H6O.2ClH/c1-23(2)14-20(28)19-7-6-18(13-21(19)30-23)29-16-17(27)15-25-9-11-26(12-10-25)22-5-3-4-8-24-22;1-2-3;;/h3-8,13,17,27H,9-12,14-16H2,1-2H3;3H,2H2,1H3;2*1H
InChIKeyBZMOXWKWZMUGCE-UHFFFAOYSA-N
MW530.49 g/mol
LogP3.23
Rot. Bonds6

About ethanol;7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one;dihydrochloride

ethanol;7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one;dihydrochloride (PubChem CID 20548790) has the molecular formula C25H37Cl2N3O5 and a molecular weight of 530.49 g/mol. Its IUPAC name is ethanol;7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one;dihydrochloride.

Molecular Properties

Compound Nameethanol;7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one;dihydrochloride
PubChem CID20548790
Molecular FormulaC25H37Cl2N3O5
Molecular Weight530.49 g/mol
Exact Mass529.21
IUPAC Nameethanol;7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one;dihydrochloride
SMILESCC1(C)CC(=O)c2ccc(OCC(O)CN3CCN(c4ccccn4)CC3)cc2O1.CCO.Cl.Cl
InChIInChI=1S/C23H29N3O4.C2H6O.2ClH/c1-23(2)14-20(28)19-7-6-18(13-21(19)30-23)29-16-17(27)15-25-9-11-26(12-10-25)22-5-3-4-8-24-22;1-2-3;;/h3-8,13,17,27H,9-12,14-16H2,1-2H3;3H,2H2,1H3;2*1H
InChIKeyBZMOXWKWZMUGCE-UHFFFAOYSA-N
XLogP3.23
TPSA95.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethanol;7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one;dihydrochloride?
The IUPAC name of ethanol;7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one;dihydrochloride (CID 20548790) is ethanol;7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one;dihydrochloride.
What is the SMILES notation for ethanol;7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one;dihydrochloride?
The canonical SMILES for ethanol;7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one;dihydrochloride is CC1(C)CC(=O)c2ccc(OCC(O)CN3CCN(c4ccccn4)CC3)cc2O1.CCO.Cl.Cl.
What is the InChIKey of ethanol;7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one;dihydrochloride?
The InChIKey is BZMOXWKWZMUGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4.C2H6O.2ClH/c1-23(2)14-20(28)19-7-6-18(13-21(19)30-23)29-16-17(27)15-25-9-11-26(12-10-25)22-5-3-4-8-24-22;1-2-3;;/h3-8,13,17,27H,9-12,14-16H2,1-2H3;3H,2H2,1H3;2*1H.
What are the key properties of ethanol;7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one;dihydrochloride?
ethanol;7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one;dihydrochloride has a molecular weight of 530.49 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one;dihydrochloride is sourced from PubChem (CID 20548790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).