7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4,8-trimethylchromen-2-one

C24H29N3O4 — CID 51703492

IUPAC7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4,8-trimethylchromen-2-one
SMILESCc1c(C)c2ccc(OC[C@H](O)CN3CCN(c4ccccn4)CC3)c(C)c2oc1=O
InChIInChI=1S/C24H29N3O4/c1-16-17(2)24(29)31-23-18(3)21(8-7-20(16)23)30-15-19(28)14-26-10-12-27(13-11-26)22-6-4-5-9-25-22/h4-9,19,28H,10-15H2,1-3H3/t19-/m1/s1
InChIKeyIIEQLWBXXMHXSA-LJQANCHMSA-N
MW423.51 g/mol
LogP2.68
Rot. Bonds6

About 7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4,8-trimethylchromen-2-one

7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4,8-trimethylchromen-2-one (PubChem CID 51703492) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4,8-trimethylchromen-2-one.

Molecular Properties

Compound Name7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4,8-trimethylchromen-2-one
PubChem CID51703492
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4,8-trimethylchromen-2-one
SMILESCc1c(C)c2ccc(OC[C@H](O)CN3CCN(c4ccccn4)CC3)c(C)c2oc1=O
InChIInChI=1S/C24H29N3O4/c1-16-17(2)24(29)31-23-18(3)21(8-7-20(16)23)30-15-19(28)14-26-10-12-27(13-11-26)22-6-4-5-9-25-22/h4-9,19,28H,10-15H2,1-3H3/t19-/m1/s1
InChIKeyIIEQLWBXXMHXSA-LJQANCHMSA-N
XLogP2.68
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4,8-trimethylchromen-2-one with MolForge

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Related Compounds

7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one
CID 51703484
(2R)-1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 878689
4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2-methylnaphthalen-1-ol;dihydrochloride
CID 22625395
1-ethoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3774471
1-propan-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3863720
1-(2,4-dichlorophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2918767
(2R)-1-(4-bromophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 1311309
(2S)-1-(4-bromophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 1315226
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
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]-3,4,8-trimethylchromen-2-one?
The IUPAC name of 7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4,8-trimethylchromen-2-one (CID 51703492) is 7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4,8-trimethylchromen-2-one.
What is the SMILES notation for 7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4,8-trimethylchromen-2-one?
The canonical SMILES for 7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4,8-trimethylchromen-2-one is Cc1c(C)c2ccc(OC[C@H](O)CN3CCN(c4ccccn4)CC3)c(C)c2oc1=O.
What is the InChIKey of 7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4,8-trimethylchromen-2-one?
The InChIKey is IIEQLWBXXMHXSA-LJQANCHMSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-16-17(2)24(29)31-23-18(3)21(8-7-20(16)23)30-15-19(28)14-26-10-12-27(13-11-26)22-6-4-5-9-25-22/h4-9,19,28H,10-15H2,1-3H3/t19-/m1/s1.
What are the key properties of 7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4,8-trimethylchromen-2-one?
7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4,8-trimethylchromen-2-one has a molecular weight of 423.51 g/mol, XLogP of 2.68, 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]-3,4,8-trimethylchromen-2-one is sourced from PubChem (CID 51703492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).