7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one

C23H27N3O4 — CID 51703484

IUPAC7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OC[C@H](O)CN3CCN(c4ccccn4)CC3)cc2oc1=O
InChIInChI=1S/C23H27N3O4/c1-16-17(2)23(28)30-21-13-19(6-7-20(16)21)29-15-18(27)14-25-9-11-26(12-10-25)22-5-3-4-8-24-22/h3-8,13,18,27H,9-12,14-15H2,1-2H3/t18-/m1/s1
InChIKeyGQSPDHSJCACARA-GOSISDBHSA-N
MW409.49 g/mol
LogP2.37
Rot. Bonds6

About 7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one

7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one (PubChem CID 51703484) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one
PubChem CID51703484
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OC[C@H](O)CN3CCN(c4ccccn4)CC3)cc2oc1=O
InChIInChI=1S/C23H27N3O4/c1-16-17(2)23(28)30-21-13-19(6-7-20(16)21)29-15-18(27)14-25-9-11-26(12-10-25)22-5-3-4-8-24-22/h3-8,13,18,27H,9-12,14-15H2,1-2H3/t18-/m1/s1
InChIKeyGQSPDHSJCACARA-GOSISDBHSA-N
XLogP2.37
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4,8-trimethylchromen-2-one
CID 51703492
1-naphthalen-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3409821
1-naphthalen-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 24836839
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride
CID 21237902
1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 2882133
1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol chloride
CID 53351867
7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one
CID 45133661
(2R)-1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 878689
(2R)-1-(4-bromophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 1311309
1-(4-phenylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 2940158
(2S)-1-(4-bromophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 1315226
1-[4-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 1094949

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one (CID 51703484) is 7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(OC[C@H](O)CN3CCN(c4ccccn4)CC3)cc2oc1=O.
What is the InChIKey of 7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one?
The InChIKey is GQSPDHSJCACARA-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-16-17(2)23(28)30-21-13-19(6-7-20(16)21)29-15-18(27)14-25-9-11-26(12-10-25)22-5-3-4-8-24-22/h3-8,13,18,27H,9-12,14-15H2,1-2H3/t18-/m1/s1.
What are the key properties of 7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one?
7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one has a molecular weight of 409.49 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one is sourced from PubChem (CID 51703484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).