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

C25H29NO4 — CID 155520953

IUPAC7-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCC3CCCN(Cc4ccc(CO)cc4)C3)cc2oc1=O
InChIInChI=1S/C25H29NO4/c1-17-18(2)25(28)30-24-12-22(9-10-23(17)24)29-16-21-4-3-11-26(14-21)13-19-5-7-20(15-27)8-6-19/h5-10,12,21,27H,3-4,11,13-16H2,1-2H3
InChIKeyBXCUGXRKJOGSPH-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.19
Rot. Bonds6

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

7-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methoxy]-3,4-dimethylchromen-2-one (PubChem CID 155520953) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 7-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methoxy]-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methoxy]-3,4-dimethylchromen-2-one
PubChem CID155520953
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name7-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCC3CCCN(Cc4ccc(CO)cc4)C3)cc2oc1=O
InChIInChI=1S/C25H29NO4/c1-17-18(2)25(28)30-24-12-22(9-10-23(17)24)29-16-21-4-3-11-26(14-21)13-19-5-7-20(15-27)8-6-19/h5-10,12,21,27H,3-4,11,13-16H2,1-2H3
InChIKeyBXCUGXRKJOGSPH-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'}

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Related Compounds

Oxazorone
CID 5490061
5H-(1)Benzopyrano(3,4-c)pyrid-5-one, 1,2,3,4-tetrahydro-3-benzyl-10-hydroxy-8-methyl-
CID 5493357
Dual AChE-MAO B-IN-2
CID 122180463
7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one
CID 155535905
7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one
CID 5289738
6-Ethyl-4-[[(2-fluorophenyl)methyl-methylamino]methyl]-7-hydroxychromen-2-one
CID 6215544
Mls002704088
CID 5360358
8-{[benzyl(methyl)amino]methyl}-7-hydroxy-4-methyl-2H-chromen-2-one
CID 5391089
7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
CID 7205010
9-benzyl-4-(4-methoxyphenyl)-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one
CID 1773320
7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 2998870
3-Hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 5381219

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methoxy]-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methoxy]-3,4-dimethylchromen-2-one (CID 155520953) is 7-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methoxy]-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methoxy]-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methoxy]-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(OCC3CCCN(Cc4ccc(CO)cc4)C3)cc2oc1=O.
What is the InChIKey of 7-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methoxy]-3,4-dimethylchromen-2-one?
The InChIKey is BXCUGXRKJOGSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-17-18(2)25(28)30-24-12-22(9-10-23(17)24)29-16-21-4-3-11-26(14-21)13-19-5-7-20(15-27)8-6-19/h5-10,12,21,27H,3-4,11,13-16H2,1-2H3.
What are the key properties of 7-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methoxy]-3,4-dimethylchromen-2-one?
7-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-3-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-[[4-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methoxy]-3,4-dimethylchromen-2-one is sourced from PubChem (CID 155520953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).