7-[[1-(3-hydroxypropyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one

C20H27NO4 — CID 155530592

IUPAC7-[[1-(3-hydroxypropyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCC3CCN(CCCO)CC3)cc2oc1=O
InChIInChI=1S/C20H27NO4/c1-14-15(2)20(23)25-19-12-17(4-5-18(14)19)24-13-16-6-9-21(10-7-16)8-3-11-22/h4-5,12,16,22H,3,6-11,13H2,1-2H3
InChIKeyIEMVOQOAOQXSRB-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.88
Rot. Bonds6

About 7-[[1-(3-hydroxypropyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one

7-[[1-(3-hydroxypropyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one (PubChem CID 155530592) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 7-[[1-(3-hydroxypropyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[[1-(3-hydroxypropyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
PubChem CID155530592
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name7-[[1-(3-hydroxypropyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCC3CCN(CCCO)CC3)cc2oc1=O
InChIInChI=1S/C20H27NO4/c1-14-15(2)20(23)25-19-12-17(4-5-18(14)19)24-13-16-6-9-21(10-7-16)8-3-11-22/h4-5,12,16,22H,3,6-11,13H2,1-2H3
InChIKeyIEMVOQOAOQXSRB-UHFFFAOYSA-N
XLogP2.88
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-(3-hydroxypropyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[[1-(3-hydroxypropyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one (CID 155530592) is 7-[[1-(3-hydroxypropyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[[1-(3-hydroxypropyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[[1-(3-hydroxypropyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(OCC3CCN(CCCO)CC3)cc2oc1=O.
What is the InChIKey of 7-[[1-(3-hydroxypropyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one?
The InChIKey is IEMVOQOAOQXSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-14-15(2)20(23)25-19-12-17(4-5-18(14)19)24-13-16-6-9-21(10-7-16)8-3-11-22/h4-5,12,16,22H,3,6-11,13H2,1-2H3.
What are the key properties of 7-[[1-(3-hydroxypropyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one?
7-[[1-(3-hydroxypropyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one has a molecular weight of 345.44 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(3-hydroxypropyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one is sourced from PubChem (CID 155530592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).