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

C25H29NO4 — CID 155521356

IUPAC7-[[1-[[3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCC3CCN(Cc4cccc(CO)c4)CC3)cc2oc1=O
InChIInChI=1S/C25H29NO4/c1-17-18(2)25(28)30-24-13-22(6-7-23(17)24)29-16-19-8-10-26(11-9-19)14-20-4-3-5-21(12-20)15-27/h3-7,12-13,19,27H,8-11,14-16H2,1-2H3
InChIKeyAKHUHXLIAAFKEN-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.19
Rot. Bonds6

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

7-[[1-[[3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one (PubChem CID 155521356) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 7-[[1-[[3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[[1-[[3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
PubChem CID155521356
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name7-[[1-[[3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCC3CCN(Cc4cccc(CO)c4)CC3)cc2oc1=O
InChIInChI=1S/C25H29NO4/c1-17-18(2)25(28)30-24-13-22(6-7-23(17)24)29-16-19-8-10-26(11-9-19)14-20-4-3-5-21(12-20)15-27/h3-7,12-13,19,27H,8-11,14-16H2,1-2H3
InChIKeyAKHUHXLIAAFKEN-UHFFFAOYSA-N
XLogP4.19
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[[1-[[3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[[3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[[1-[[3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one (CID 155521356) is 7-[[1-[[3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[[1-[[3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[[1-[[3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(CO)c4)CC3)cc2oc1=O.
What is the InChIKey of 7-[[1-[[3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one?
The InChIKey is AKHUHXLIAAFKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-17-18(2)25(28)30-24-13-22(6-7-23(17)24)29-16-19-8-10-26(11-9-19)14-20-4-3-5-21(12-20)15-27/h3-7,12-13,19,27H,8-11,14-16H2,1-2H3.
What are the key properties of 7-[[1-[[3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one?
7-[[1-[[3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one has a molecular weight of 407.51 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[[3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one is sourced from PubChem (CID 155521356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).