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

C23H29N3O4 — CID 20548791

IUPAC7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2ccc(OCC(O)CN3CCN(c4ccccn4)CC3)cc2O1
InChIInChI=1S/C23H29N3O4/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/h3-8,13,17,27H,9-12,14-16H2,1-2H3
InChIKeyCRCPRYUOLGDAGG-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.39
Rot. Bonds6

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

7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one (PubChem CID 20548791) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one
PubChem CID20548791
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2ccc(OCC(O)CN3CCN(c4ccccn4)CC3)cc2O1
InChIInChI=1S/C23H29N3O4/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/h3-8,13,17,27H,9-12,14-16H2,1-2H3
InChIKeyCRCPRYUOLGDAGG-UHFFFAOYSA-N
XLogP2.39
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5,7-dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-2-pyridin-4-yl-2,3-dihydrochromen-4-one
CID 168271593
7-(3-(4-(2-Pyridinyl)-1-piperazinyl)propoxy)-4H-1-benzopyran-4-one
CID 147080
3-(6-(3-(dimethylamino)pyrrolidin-1-yl)pyridin-3-yl)-7-(4-fluorophenoxy)-4H-chromen-4-one
CID 44414392
3-(6-(3-(dimethylamino)pyrrolidin-1-yl)pyridin-3-yl)-7-(p-tolyloxy)-4H-chromen-4-one
CID 44414499
(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(pyridin-2-ylamino)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 46888691
1-(2,6-Dimethoxybenzoyl)-4-(2-pyridinyl)piperazine
CID 973595
1-Acetyl-4-[2-hydroxy-3-(4-(2-pyridyl)piperazinyl)propoxy]-3-methoxybenzene
CID 2946645
1-(4-{2-Hydroxy-3-[4-(pyridin-2-yl)piperazin-1-yl]propoxy}phenyl)propan-1-one
CID 2950330
1-{4-[2-Hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl}ethanone
CID 6603284
3-(6-(3-(dimethylamino)pyrrolidin-1-yl)pyridin-3-yl)-7-phenoxy-4H-chromen-4-one
CID 44414391
3-(6-(3-(dimethylamino)pyrrolidin-1-yl)pyridin-3-yl)-7-(4-methoxyphenoxy)-4H-chromen-4-one
CID 44414522
7-(2,3-dihydrobenzofuran-5-yloxy)-3-(6-(3-(dimethylamino)pyrrolidin-1-yl)pyridin-3-yl)-4H-chromen-4-one
CID 44414542

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one?
The IUPAC name of 7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one (CID 20548791) is 7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one.
What is the SMILES notation for 7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one?
The canonical SMILES for 7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one is CC1(C)CC(=O)c2ccc(OCC(O)CN3CCN(c4ccccn4)CC3)cc2O1.
What is the InChIKey of 7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one?
The InChIKey is CRCPRYUOLGDAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/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/h3-8,13,17,27H,9-12,14-16H2,1-2H3.
What are the key properties of 7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one?
7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one has a molecular weight of 411.50 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one is sourced from PubChem (CID 20548791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).